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

C27H41N3O3 — CID 45361614

IUPACN-[(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
SMILESCC1CCN(C(=O)[C@@H](C)C2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C27H41N3O3/c1-17-10-15-30(16-11-17)26(33)18(2)20-8-12-27(4)13-9-21(19(3)23(27)24(20)31)29-25(32)22-7-5-6-14-28-22/h5-7,14,17-21,23-24,31H,8-13,15-16H2,1-4H3,(H,29,32)/t18-,19+,20?,21-,23+,24-,27-/m0/s1
InChIKeyBHRBLYHHCLBLSZ-OEBASRDFSA-N
MW455.64 g/mol
LogP3.90
Rot. Bonds4

About 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

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 (PubChem CID 45361614) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID45361614
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-[(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
SMILESCC1CCN(C(=O)[C@@H](C)C2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C27H41N3O3/c1-17-10-15-30(16-11-17)26(33)18(2)20-8-12-27(4)13-9-21(19(3)23(27)24(20)31)29-25(32)22-7-5-6-14-28-22/h5-7,14,17-21,23-24,31H,8-13,15-16H2,1-4H3,(H,29,32)/t18-,19+,20?,21-,23+,24-,27-/m0/s1
InChIKeyBHRBLYHHCLBLSZ-OEBASRDFSA-N
XLogP3.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(1R,2S,4aR,7S,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-2-carboxamide
CID 162809587
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
N-[(1S,2S,4aS,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-2-carboxamide
CID 28963065
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
CID 28962953
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-[(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-[(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,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]pyrazine-2-carboxamide
CID 38031675
N-[(1R,2S,4aR,7S,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]pyrazine-2-carboxamide
CID 162804575
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 28962590
N-[(1R,2S,4aR,7S,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]benzamide
CID 163087437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(C(=O)[C@@H](C)C2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccn4)[C@@H](C)[C@@H]3[C@H]2O)CC1.
What is the InChIKey of 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?
The InChIKey is BHRBLYHHCLBLSZ-OEBASRDFSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-17-10-15-30(16-11-17)26(33)18(2)20-8-12-27(4)13-9-21(19(3)23(27)24(20)31)29-25(32)22-7-5-6-14-28-22/h5-7,14,17-21,23-24,31H,8-13,15-16H2,1-4H3,(H,29,32)/t18-,19+,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-(4-methylpiperidin-1-yl)-1-oxopropan-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-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 455.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 45361614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).