2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol

C25H42ClN3O — CID 58457608

IUPAC2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=CC2CC(O)CCC2N1
InChIInChI=1S/C25H42ClN3O/c1-17(2)25(27-15-22-13-20-14-23(30)7-8-24(20)28-22)16-29-11-9-19(10-12-29)18-3-5-21(26)6-4-18/h3,5,13,17-21,23-25,27-28,30H,4,6-12,14-16H2,1-2H3/t18?,20?,21?,23?,24?,25-/m0/s1
InChIKeyAPKCPJAWVMRKCO-FDWPZZBRSA-N
MW436.08 g/mol
LogP3.90
Rot. Bonds7

About 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol

2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol (PubChem CID 58457608) has the molecular formula C25H42ClN3O and a molecular weight of 436.08 g/mol. Its IUPAC name is 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol.

Molecular Properties

Compound Name2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol
PubChem CID58457608
Molecular FormulaC25H42ClN3O
Molecular Weight436.08 g/mol
Exact Mass435.30
IUPAC Name2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=CC2CC(O)CCC2N1
InChIInChI=1S/C25H42ClN3O/c1-17(2)25(27-15-22-13-20-14-23(30)7-8-24(20)28-22)16-29-11-9-19(10-12-29)18-3-5-21(26)6-4-18/h3,5,13,17-21,23-25,27-28,30H,4,6-12,14-16H2,1-2H3/t18?,20?,21?,23?,24?,25-/m0/s1
InChIKeyAPKCPJAWVMRKCO-FDWPZZBRSA-N
XLogP3.90
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.08
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol with MolForge

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Related Compounds

(2R)-N-(3a,4,5,6,7,7a-hexahydro-3H-indol-2-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine
CID 123517462
(2R)-N-(1,2,3,4,4a,8a-hexahydroquinolin-3-ylmethyl)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
CID 159907249
N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]ethane-1,2-diamine;methane;trihydrate
CID 160560488
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
CID 58457587
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457780
azane;(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine;methane;trihydrate
CID 159838819
(2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
CID 58457923
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-[2-(tetrazolidin-5-yl)ethyl]pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457610
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[4-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine
CID 58457701
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[(dimethylamino)methyl]cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
CID 58457857
4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate
CID 162022003
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3R)-1-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-3-yl]ethyl]butan-2-amine
CID 58458085

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol?
The IUPAC name of 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol (CID 58457608) is 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol.
What is the SMILES notation for 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol?
The canonical SMILES for 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=CC2CC(O)CCC2N1.
What is the InChIKey of 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol?
The InChIKey is APKCPJAWVMRKCO-FDWPZZBRSA-N. The full InChI is InChI=1S/C25H42ClN3O/c1-17(2)25(27-15-22-13-20-14-23(30)7-8-24(20)28-22)16-29-11-9-19(10-12-29)18-3-5-21(26)6-4-18/h3,5,13,17-21,23-25,27-28,30H,4,6-12,14-16H2,1-2H3/t18?,20?,21?,23?,24?,25-/m0/s1.
What are the key properties of 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol?
2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol has a molecular weight of 436.08 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3a,4,5,6,7,7a-hexahydro-1H-indol-5-ol is sourced from PubChem (CID 58457608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).