(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C27H42ClN3O2 — CID 170563724

IUPAC(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESC[C@H](NC[C@@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H42ClN3O2/c1-19(20-11-13-23(28)14-12-20)29-16-25(32)18-31-17-22-8-6-5-7-21(22)15-26(31)27(33)30-24-9-3-2-4-10-24/h11-14,19,21-22,24-26,29,32H,2-10,15-18H2,1H3,(H,30,33)/t19-,21-,22+,25+,26-/m0/s1
InChIKeyFDKVORQFPTZRHR-WFSJLAJTSA-N
MW476.11 g/mol
LogP4.68
Rot. Bonds8

About (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 170563724) has the molecular formula C27H42ClN3O2 and a molecular weight of 476.11 g/mol. Its IUPAC name is (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID170563724
Molecular FormulaC27H42ClN3O2
Molecular Weight476.11 g/mol
Exact Mass475.30
IUPAC Name(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESC[C@H](NC[C@@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H42ClN3O2/c1-19(20-11-13-23(28)14-12-20)29-16-25(32)18-31-17-22-8-6-5-7-21(22)15-26(31)27(33)30-24-9-3-2-4-10-24/h11-14,19,21-22,24-26,29,32H,2-10,15-18H2,1H3,(H,30,33)/t19-,21-,22+,25+,26-/m0/s1
InChIKeyFDKVORQFPTZRHR-WFSJLAJTSA-N
XLogP4.68
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 170563724) is (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is C[C@H](NC[C@@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FDKVORQFPTZRHR-WFSJLAJTSA-N. The full InChI is InChI=1S/C27H42ClN3O2/c1-19(20-11-13-23(28)14-12-20)29-16-25(32)18-31-17-22-8-6-5-7-21(22)15-26(31)27(33)30-24-9-3-2-4-10-24/h11-14,19,21-22,24-26,29,32H,2-10,15-18H2,1H3,(H,30,33)/t19-,21-,22+,25+,26-/m0/s1.
What are the key properties of (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
(3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 476.11 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-2-[(2R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-hydroxypropyl]-N-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 170563724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).