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

C27H36N4O3 — CID 45361617

IUPACN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-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([C@H](C)C(=O)NCc3cccnc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C27H36N4O3/c1-17(25(33)30-16-19-7-6-13-28-15-19)20-9-11-27(3)12-10-21(18(2)23(27)24(20)32)31-26(34)22-8-4-5-14-29-22/h4-8,13-15,17-18,20-21,23-24,32H,9-12,16H2,1-3H3,(H,30,33)(H,31,34)/t17-,18+,20?,21-,23+,24-,27-/m0/s1
InChIKeyZIOXXWSNAPVHHK-VFVRIHJJSA-N
MW464.61 g/mol
LogP3.35
Rot. Bonds6

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

N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 45361617) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
PubChem CID45361617
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-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([C@H](C)C(=O)NCc3cccnc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C27H36N4O3/c1-17(25(33)30-16-19-7-6-13-28-15-19)20-9-11-27(3)12-10-21(18(2)23(27)24(20)32)31-26(34)22-8-4-5-14-29-22/h4-8,13-15,17-18,20-21,23-24,32H,9-12,16H2,1-3H3,(H,30,33)(H,31,34)/t17-,18+,20?,21-,23+,24-,27-/m0/s1
InChIKeyZIOXXWSNAPVHHK-VFVRIHJJSA-N
XLogP3.35
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 163066367
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 162808240
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
CID 45361425
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 28962929
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
N-[(1S,2S,4aS,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 45361603
N-[(1R,2S,4aR,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 162940647
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 28962942
N-[(1S,2S,4aS,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-2-carboxamide
CID 45361614
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 162810111
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 38031617
(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 45361656

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (CID 45361617) is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-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,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-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([C@H](C)C(=O)NCc3cccnc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1.
What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is ZIOXXWSNAPVHHK-VFVRIHJJSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-17(25(33)30-16-19-7-6-13-28-15-19)20-9-11-27(3)12-10-21(18(2)23(27)24(20)32)31-26(34)22-8-4-5-14-29-22/h4-8,13-15,17-18,20-21,23-24,32H,9-12,16H2,1-3H3,(H,30,33)(H,31,34)/t17-,18+,20?,21-,23+,24-,27-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 45361617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).