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

C25H37N3O4 — CID 162809587

IUPACN-[(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
SMILESC[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C25H37N3O4/c1-16(24(31)28-12-14-32-15-13-28)18-7-9-25(3)10-8-19(17(2)21(25)22(18)29)27-23(30)20-6-4-5-11-26-20/h4-6,11,16-19,21-22,29H,7-10,12-15H2,1-3H3,(H,27,30)/t16-,17-,18-,19-,21+,22-,25+/m0/s1
InChIKeyXIIFBTOKVDWGPQ-LNOHAOIPSA-N
MW443.59 g/mol
LogP2.50
Rot. Bonds4

About 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

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 (PubChem CID 162809587) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID162809587
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC NameN-[(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
SMILESC[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C25H37N3O4/c1-16(24(31)28-12-14-32-15-13-28)18-7-9-25(3)10-8-19(17(2)21(25)22(18)29)27-23(30)20-6-4-5-11-26-20/h4-6,11,16-19,21-22,29H,7-10,12-15H2,1-3H3,(H,27,30)/t16-,17-,18-,19-,21+,22-,25+/m0/s1
InChIKeyXIIFBTOKVDWGPQ-LNOHAOIPSA-N
XLogP2.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-morpholin-4-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-[(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@]2(C)CC[C@@H]1NC(=O)c1ccccn1.
What is the InChIKey of 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?
The InChIKey is XIIFBTOKVDWGPQ-LNOHAOIPSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-16(24(31)28-12-14-32-15-13-28)18-7-9-25(3)10-8-19(17(2)21(25)22(18)29)27-23(30)20-6-4-5-11-26-20/h4-6,11,16-19,21-22,29H,7-10,12-15H2,1-3H3,(H,27,30)/t16-,17-,18-,19-,21+,22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.59 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-morpholin-4-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 162809587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).