N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide

C27H41N3O3 — CID 162802365

IUPACN-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESC[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccncc1
InChIInChI=1S/C27H41N3O3/c1-17(25(32)29-20-7-5-4-6-8-20)21-9-13-27(3)14-10-22(18(2)23(27)24(21)31)30-26(33)19-11-15-28-16-12-19/h11-12,15-18,20-24,31H,4-10,13-14H2,1-3H3,(H,29,32)(H,30,33)/t17-,18-,21-,22-,23+,24-,27+/m0/s1
InChIKeyNKDAPVLWVMXFGL-IEOIVZQCSA-N
MW455.64 g/mol
LogP4.09
Rot. Bonds5

About N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide

N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 162802365) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
PubChem CID162802365
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESC[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccncc1
InChIInChI=1S/C27H41N3O3/c1-17(25(32)29-20-7-5-4-6-8-20)21-9-13-27(3)14-10-22(18(2)23(27)24(21)31)30-26(33)19-11-15-28-16-12-19/h11-12,15-18,20-24,31H,4-10,13-14H2,1-3H3,(H,29,32)(H,30,33)/t17-,18-,21-,22-,23+,24-,27+/m0/s1
InChIKeyNKDAPVLWVMXFGL-IEOIVZQCSA-N
XLogP4.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 162802365) is N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccncc1.
What is the InChIKey of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The InChIKey is NKDAPVLWVMXFGL-IEOIVZQCSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-17(25(32)29-20-7-5-4-6-8-20)21-9-13-27(3)14-10-22(18(2)23(27)24(21)31)30-26(33)19-11-15-28-16-12-19/h11-12,15-18,20-24,31H,4-10,13-14H2,1-3H3,(H,29,32)(H,30,33)/t17-,18-,21-,22-,23+,24-,27+/m0/s1.
What are the key properties of N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 455.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 162802365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).