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

C24H37N3O4 — CID 28962986

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESCOCCNC(=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/C24H37N3O4/c1-15(22(29)26-13-14-31-4)18-5-9-24(3)10-6-19(16(2)20(24)21(18)28)27-23(30)17-7-11-25-12-8-17/h7-8,11-12,15-16,18-21,28H,5-6,9-10,13-14H2,1-4H3,(H,26,29)(H,27,30)/t15-,16+,18-,19-,20+,21-,24-/m0/s1
InChIKeyBUFJXOBYTAXRDH-WLULSOSOSA-N
MW431.58 g/mol
LogP2.40
Rot. Bonds7

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

N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 28962986) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
PubChem CID28962986
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESCOCCNC(=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/C24H37N3O4/c1-15(22(29)26-13-14-31-4)18-5-9-24(3)10-6-19(16(2)20(24)21(18)28)27-23(30)17-7-11-25-12-8-17/h7-8,11-12,15-16,18-21,28H,5-6,9-10,13-14H2,1-4H3,(H,26,29)(H,27,30)/t15-,16+,18-,19-,20+,21-,24-/m0/s1
InChIKeyBUFJXOBYTAXRDH-WLULSOSOSA-N
XLogP2.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-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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Related Compounds

N-[8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 74578549
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
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-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 45361556
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-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 45361563
N-[(1R,2S,4aR,7R,8S,8aS)-7-[(2S)-1-(cyclopentylamino)-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 162805568
3-fluoro-N-[8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 74578626
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
2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
CID 74578718
N-[8-hydroxy-1,4a-dimethyl-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 74578701
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 28962990
2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-methoxyethyl)propanamide
CID 75616181
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 162801946

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 28962986) is N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-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-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is COCCNC(=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-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The InChIKey is BUFJXOBYTAXRDH-WLULSOSOSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-15(22(29)26-13-14-31-4)18-5-9-24(3)10-6-19(16(2)20(24)21(18)28)27-23(30)17-7-11-25-12-8-17/h7-8,11-12,15-16,18-21,28H,5-6,9-10,13-14H2,1-4H3,(H,26,29)(H,27,30)/t15-,16+,18-,19-,20+,21-,24-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 28962986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).