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

C24H37N3O3 — CID 162813411

IUPACN-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H37N3O3/c1-14(2)26-22(29)15(3)18-6-10-24(5)11-7-19(16(4)20(24)21(18)28)27-23(30)17-8-12-25-13-9-17/h8-9,12-16,18-21,28H,6-7,10-11H2,1-5H3,(H,26,29)(H,27,30)/t15-,16-,18-,19-,20+,21-,24+/m0/s1
InChIKeyMYTWZHOLJXRBSC-WZGCNLPQSA-N
MW415.58 g/mol
LogP3.16
Rot. Bonds5

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

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 162813411) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-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)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
PubChem CID162813411
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC NameN-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C24H37N3O3/c1-14(2)26-22(29)15(3)18-6-10-24(5)11-7-19(16(4)20(24)21(18)28)27-23(30)17-8-12-25-13-9-17/h8-9,12-16,18-21,28H,6-7,10-11H2,1-5H3,(H,26,29)(H,27,30)/t15-,16-,18-,19-,20+,21-,24+/m0/s1
InChIKeyMYTWZHOLJXRBSC-WZGCNLPQSA-N
XLogP3.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-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)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-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)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 162813411) is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-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)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-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)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is CC(C)NC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The InChIKey is MYTWZHOLJXRBSC-WZGCNLPQSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-14(2)26-22(29)15(3)18-6-10-24(5)11-7-19(16(4)20(24)21(18)28)27-23(30)17-8-12-25-13-9-17/h8-9,12-16,18-21,28H,6-7,10-11H2,1-5H3,(H,26,29)(H,27,30)/t15-,16-,18-,19-,20+,21-,24+/m0/s1.
What are the key properties of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 3.16, 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)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 162813411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).