N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide

C27H34N2O4 — CID 90280397

IUPACN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cccnc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H34N2O4/c1-16-21(29-25(33)17-7-5-10-28-15-17)14-22-26(2,3)8-6-9-27(22,4)23(16)24(32)18-11-19(30)13-20(31)12-18/h5,7,10-13,15-16,21-23,30-31H,6,8-9,14H2,1-4H3,(H,29,33)/t16-,21+,22-,23+,27-/m0/s1
InChIKeyJBBCDNNDYGLMOE-NVHWNKAKSA-N
MW450.58 g/mol
LogP4.96
Rot. Bonds4

About N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide

N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide (PubChem CID 90280397) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
PubChem CID90280397
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC NameN-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2cccnc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H34N2O4/c1-16-21(29-25(33)17-7-5-10-28-15-17)14-22-26(2,3)8-6-9-27(22,4)23(16)24(32)18-11-19(30)13-20(31)12-18/h5,7,10-13,15-16,21-23,30-31H,6,8-9,14H2,1-4H3,(H,29,33)/t16-,21+,22-,23+,27-/m0/s1
InChIKeyJBBCDNNDYGLMOE-NVHWNKAKSA-N
XLogP4.96
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 123628557
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide
CID 90280541
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide
CID 90280525
[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
CID 160667556
[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid
CID 159086775
[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate
CID 90290027
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methanesulfonamide
CID 90280600
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide
CID 90280737
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
CID 90280463
N-[4-[(furan-2-carbonylamino)methyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 123413705
[(1S,2S,3R,4aS,8aS)-2,5,5,8a-tetramethyl-3-(1H-pyrrol-2-ylmethylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 90280479
N-(2-methylcyclohexyl)pyridine-3-carboxamide
CID 11841361

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide (CID 90280397) is N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide is C[C@H]1[C@H](NC(=O)c2cccnc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide?
The InChIKey is JBBCDNNDYGLMOE-NVHWNKAKSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-16-21(29-25(33)17-7-5-10-28-15-17)14-22-26(2,3)8-6-9-27(22,4)23(16)24(32)18-11-19(30)13-20(31)12-18/h5,7,10-13,15-16,21-23,30-31H,6,8-9,14H2,1-4H3,(H,29,33)/t16-,21+,22-,23+,27-/m0/s1.
What are the key properties of N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide?
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 90280397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).