N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide

C19H26N2O — CID 118900112

IUPACN-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESCC1CC=C2C[C@@H](NC(=O)c3ccncc3)CC[C@]2(C)C1C
InChIInChI=1S/C19H26N2O/c1-13-4-5-16-12-17(6-9-19(16,3)14(13)2)21-18(22)15-7-10-20-11-8-15/h5,7-8,10-11,13-14,17H,4,6,9,12H2,1-3H3,(H,21,22)/t13?,14?,17-,19+/m0/s1
InChIKeyVUGYKENLNRTQPS-PLQDADFZSA-N
MW298.43 g/mol
LogP3.97
Rot. Bonds2

About N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide

N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (PubChem CID 118900112) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
PubChem CID118900112
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC NameN-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
SMILESCC1CC=C2C[C@@H](NC(=O)c3ccncc3)CC[C@]2(C)C1C
InChIInChI=1S/C19H26N2O/c1-13-4-5-16-12-17(6-9-19(16,3)14(13)2)21-18(22)15-7-10-20-11-8-15/h5,7-8,10-11,13-14,17H,4,6,9,12H2,1-3H3,(H,21,22)/t13?,14?,17-,19+/m0/s1
InChIKeyVUGYKENLNRTQPS-PLQDADFZSA-N
XLogP3.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide (CID 118900112) is N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is CC1CC=C2C[C@@H](NC(=O)c3ccncc3)CC[C@]2(C)C1C.
What is the InChIKey of N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
The InChIKey is VUGYKENLNRTQPS-PLQDADFZSA-N. The full InChI is InChI=1S/C19H26N2O/c1-13-4-5-16-12-17(6-9-19(16,3)14(13)2)21-18(22)15-7-10-20-11-8-15/h5,7-8,10-11,13-14,17H,4,6,9,12H2,1-3H3,(H,21,22)/t13?,14?,17-,19+/m0/s1.
What are the key properties of N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide?
N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide has a molecular weight of 298.43 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118900112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).