2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate

C81H125N9O11 — CID 158652745

IUPAC2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate
SMILESCC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(Nc2ccccc2N)C3)CC1.CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(Nc2ccccc2[N+](=O)[O-])C3)CC1.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCC(C(C)(C)C)CC2)c1=O.O.[H][H]
InChIInChI=1S/C28H39N3O3.C23H35N3O2.C23H37N3.C7H10O5.H2O.H2/c1-5-34-27(33)25-26(32)31(24-9-7-6-8-23(24)29-25)22-16-20-14-15-21(17-22)30(20)19-12-10-18(11-13-19)28(2,3)4;1-23(2,3)16-8-10-18(11-9-16)25-19-12-13-20(25)15-17(14-19)24-21-6-4-5-7-22(21)26(27)28;1-23(2,3)16-8-10-18(11-9-16)26-19-12-13-20(26)15-17(14-19)25-22-7-5-4-6-21(22)24;1-3-11-6(9)5(8)7(10)12-4-2;;/h6-9,18-22H,5,10-17H2,1-4H3;4-7,16-20,24H,8-15H2,1-3H3;4-7,16-20,25H,8-15,24H2,1-3H3;3-4H2,1-2H3;1H2;1H/t18?,19?,20-,21+,22?;2*16?,17?,18?,19-,20+;;;
InChIKeyWMLQTSFXYMPKTE-VZAOECKASA-N
MW1400.94 g/mol
LogP15.34
Rot. Bonds15

About 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate

2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate (PubChem CID 158652745) has the molecular formula C81H125N9O11 and a molecular weight of 1400.94 g/mol. Its IUPAC name is 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate
PubChem CID158652745
Molecular FormulaC81H125N9O11
Molecular Weight1400.94 g/mol
Exact Mass1399.95
IUPAC Name2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate
SMILESCC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(Nc2ccccc2N)C3)CC1.CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(Nc2ccccc2[N+](=O)[O-])C3)CC1.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCC(C(C)(C)C)CC2)c1=O.O.[H][H]
InChIInChI=1S/C28H39N3O3.C23H35N3O2.C23H37N3.C7H10O5.H2O.H2/c1-5-34-27(33)25-26(32)31(24-9-7-6-8-23(24)29-25)22-16-20-14-15-21(17-22)30(20)19-12-10-18(11-13-19)28(2,3)4;1-23(2,3)16-8-10-18(11-9-16)25-19-12-13-20(25)15-17(14-19)24-21-6-4-5-7-22(21)26(27)28;1-23(2,3)16-8-10-18(11-9-16)26-19-12-13-20(26)15-17(14-19)25-22-7-5-4-6-21(22)24;1-3-11-6(9)5(8)7(10)12-4-2;;/h6-9,18-22H,5,10-17H2,1-4H3;4-7,16-20,24H,8-15H2,1-3H3;4-7,16-20,25H,8-15,24H2,1-3H3;3-4H2,1-2H3;1H2;1H/t18?,19?,20-,21+,22?;2*16?,17?,18?,19-,20+;;;
InChIKeyWMLQTSFXYMPKTE-VZAOECKASA-N
XLogP15.34
TPSA265.30 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.94
LogP ≤ 515.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-amine;8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-one;2-N-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;8-(3-bicyclo[3.3.1]nonanyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;1-fluoro-2-nitrobenzene;methane;toluene
CID 161389725
4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
CID 157413456
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841
CID 158993868
CID 158993868
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250839
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913
ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450922
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate
CID 158597692
methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
CID 66819187

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate?
The IUPAC name of 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate (CID 158652745) is 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate.
What is the SMILES notation for 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate?
The canonical SMILES for 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate is CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(Nc2ccccc2N)C3)CC1.CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(Nc2ccccc2[N+](=O)[O-])C3)CC1.CCOC(=O)C(=O)C(=O)OCC.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCC(C(C)(C)C)CC2)c1=O.O.[H][H].
What is the InChIKey of 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate?
The InChIKey is WMLQTSFXYMPKTE-VZAOECKASA-N. The full InChI is InChI=1S/C28H39N3O3.C23H35N3O2.C23H37N3.C7H10O5.H2O.H2/c1-5-34-27(33)25-26(32)31(24-9-7-6-8-23(24)29-25)22-16-20-14-15-21(17-22)30(20)19-12-10-18(11-13-19)28(2,3)4;1-23(2,3)16-8-10-18(11-9-16)25-19-12-13-20(25)15-17(14-19)24-21-6-4-5-7-22(21)26(27)28;1-23(2,3)16-8-10-18(11-9-16)26-19-12-13-20(26)15-17(14-19)25-22-7-5-4-6-21(22)24;1-3-11-6(9)5(8)7(10)12-4-2;;/h6-9,18-22H,5,10-17H2,1-4H3;4-7,16-20,24H,8-15H2,1-3H3;4-7,16-20,25H,8-15,24H2,1-3H3;3-4H2,1-2H3;1H2;1H/t18?,19?,20-,21+,22?;2*16?,17?,18?,19-,20+;;;.
What are the key properties of 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate?
2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate has a molecular weight of 1400.94 g/mol, XLogP of 15.34, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,2-diamine;(1R,5S)-8-(4-tert-butylcyclohexyl)-N-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine;diethyl 2-oxopropanedioate;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;hydrate is sourced from PubChem (CID 158652745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).