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

C25H39N3O3 — CID 28963061

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C25H39N3O3/c1-15(22(30)28-24(3,4)5)17-10-12-25(6)13-11-18(16(2)20(25)21(17)29)27-23(31)19-9-7-8-14-26-19/h7-9,14-18,20-21,29H,10-13H2,1-6H3,(H,27,31)(H,28,30)/t15-,16+,17-,18-,20+,21-,25-/m0/s1
InChIKeyAOFNODJZGVWRKI-DZBILWESSA-N
MW429.61 g/mol
LogP3.55
Rot. Bonds4

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

N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 28963061) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
PubChem CID28963061
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C25H39N3O3/c1-15(22(30)28-24(3,4)5)17-10-12-25(6)13-11-18(16(2)20(25)21(17)29)27-23(31)19-9-7-8-14-26-19/h7-9,14-18,20-21,29H,10-13H2,1-6H3,(H,27,31)(H,28,30)/t15-,16+,17-,18-,20+,21-,25-/m0/s1
InChIKeyAOFNODJZGVWRKI-DZBILWESSA-N
XLogP3.55
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (CID 28963061) is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is AOFNODJZGVWRKI-DZBILWESSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-15(22(30)28-24(3,4)5)17-10-12-25(6)13-11-18(16(2)20(25)21(17)29)27-23(31)19-9-7-8-14-26-19/h7-9,14-18,20-21,29H,10-13H2,1-6H3,(H,27,31)(H,28,30)/t15-,16+,17-,18-,20+,21-,25-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 28963061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).