(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C25H33N5O3 — CID 72709723

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCC1CCCC([C@@H](C)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C25H33N5O3/c1-14-6-5-7-16(10-14)15(2)27-23(31)22-12-17-11-21(17)30(22)25(33)28-19-13-29(24(26)32)20-9-4-3-8-18(19)20/h3-4,8-9,13-17,21-22H,5-7,10-12H2,1-2H3,(H2,26,32)(H,27,31)(H,28,33)/t14?,15-,16?,17-,21-,22+/m1/s1
InChIKeyBQTCRSGAMMAWLZ-NXXXILBDSA-N
MW451.57 g/mol
LogP3.89
Rot. Bonds4

About (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 72709723) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID72709723
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCC1CCCC([C@@H](C)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
InChIInChI=1S/C25H33N5O3/c1-14-6-5-7-16(10-14)15(2)27-23(31)22-12-17-11-21(17)30(22)25(33)28-19-13-29(24(26)32)20-9-4-3-8-18(19)20/h3-4,8-9,13-17,21-22H,5-7,10-12H2,1-2H3,(H2,26,32)(H,27,31)(H,28,33)/t14?,15-,16?,17-,21-,22+/m1/s1
InChIKeyBQTCRSGAMMAWLZ-NXXXILBDSA-N
XLogP3.89
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,3S,5R)-3-N-benzyl-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796730
3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159931894
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009720
1-[2-[(1R,3S,5R)-3-[[(1R)-1-cyclohexylethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72710067
3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159817892
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71042438
(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 140600082
(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 130301641
1-N-(1-carbamoylindol-3-yl)-2-N-(4-methyl-2-oxooxolan-3-yl)pyrrolidine-1,2-dicarboxamide
CID 123971652
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 130322715
1-[2-[(1R,3S,5R)-3-[[(3R)-3-methylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118093304

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 72709723) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is CC1CCCC([C@@H](C)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is BQTCRSGAMMAWLZ-NXXXILBDSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-14-6-5-7-16(10-14)15(2)27-23(31)22-12-17-11-21(17)30(22)25(33)28-19-13-29(24(26)32)20-9-4-3-8-18(19)20/h3-4,8-9,13-17,21-22H,5-7,10-12H2,1-2H3,(H2,26,32)(H,27,31)(H,28,33)/t14?,15-,16?,17-,21-,22+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1R)-1-(3-methylcyclohexyl)ethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 72709723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).