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

C27H34N2O4 — CID 90280525

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-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccccn2)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)20-8-5-6-11-28-20)15-22-26(2,3)9-7-10-27(22,4)23(16)24(32)17-12-18(30)14-19(31)13-17/h5-6,8,11-14,16,21-23,30-31H,7,9-10,15H2,1-4H3,(H,29,33)/t16-,21+,22-,23+,27-/m0/s1
InChIKeyYSNUXJCXNYXJSZ-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-2-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-2-carboxamide (PubChem CID 90280525) 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-2-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-2-carboxamide
PubChem CID90280525
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-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccccn2)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)20-8-5-6-11-28-20)15-22-26(2,3)9-7-10-27(22,4)23(16)24(32)17-12-18(30)14-19(31)13-17/h5-6,8,11-14,16,21-23,30-31H,7,9-10,15H2,1-4H3,(H,29,33)/t16-,21+,22-,23+,27-/m0/s1
InChIKeyYSNUXJCXNYXJSZ-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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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-2-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-2-carboxamide (CID 90280525) 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-2-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-2-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-2-carboxamide is C[C@H]1[C@H](NC(=O)c2ccccn2)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-2-carboxamide?
The InChIKey is YSNUXJCXNYXJSZ-NVHWNKAKSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-16-21(29-25(33)20-8-5-6-11-28-20)15-22-26(2,3)9-7-10-27(22,4)23(16)24(32)17-12-18(30)14-19(31)13-17/h5-6,8,11-14,16,21-23,30-31H,7,9-10,15H2,1-4H3,(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-2-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-2-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-2-carboxamide is sourced from PubChem (CID 90280525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).