N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide

C26H43N3O3 — CID 45361461

IUPACN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1
InChIInChI=1S/C26H43N3O3/c1-17(25(32)29(4)16-8-15-27)20-11-13-26(3)14-12-21(18(2)22(26)23(20)30)28-24(31)19-9-6-5-7-10-19/h17-23,30H,5-14,16H2,1-4H3,(H,28,31)/t17-,18+,20?,21-,22+,23-,26-/m0/s1
InChIKeyOJKGIBYPXMQRMV-BIUWEHEQSA-N
MW445.65 g/mol
LogP3.88
Rot. Bonds6

About N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide (PubChem CID 45361461) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
PubChem CID45361461
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC NameN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1
InChIInChI=1S/C26H43N3O3/c1-17(25(32)29(4)16-8-15-27)20-11-13-26(3)14-12-21(18(2)22(26)23(20)30)28-24(31)19-9-6-5-7-10-19/h17-23,30H,5-14,16H2,1-4H3,(H,28,31)/t17-,18+,20?,21-,22+,23-,26-/m0/s1
InChIKeyOJKGIBYPXMQRMV-BIUWEHEQSA-N
XLogP3.88
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide (CID 45361461) is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1.
What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
The InChIKey is OJKGIBYPXMQRMV-BIUWEHEQSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-17(25(32)29(4)16-8-15-27)20-11-13-26(3)14-12-21(18(2)22(26)23(20)30)28-24(31)19-9-6-5-7-10-19/h17-23,30H,5-14,16H2,1-4H3,(H,28,31)/t17-,18+,20?,21-,22+,23-,26-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide has a molecular weight of 445.65 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 45361461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).