(1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide

C25H30N2O2 — CID 98132705

About (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98132705) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 98132705
• Molecular Formula: C25H30N2O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.23
• IUPAC Name: (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
• SMILES: C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N(Cc1cccnc1)Cc1ccccc1OC)C2
• InChI: InChI=1S/C25H30N2O2/c1-18-24(2,3)21-11-12-25(18,14-21)23(28)27(16-19-8-7-13-26-15-19)17-20-9-5-6-10-22(20)29-4/h5-10,13,15,21H,1,11-12,14,16-17H2,2-4H3/t21-,25+/m1/s1
• InChIKey: FZSILBDNDZMALB-BWKNWUBXSA-N
• XLogP: 5.00
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 98132705) is (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N(Cc1cccnc1)Cc1ccccc1OC)C2.

What is the InChIKey of (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is FZSILBDNDZMALB-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18-24(2,3)21-11-12-25(18,14-21)23(28)27(16-19-8-7-13-26-15-19)17-20-9-5-6-10-22(20)29-4/h5-10,13,15,21H,1,11-12,14,16-17H2,2-4H3/t21-,25+/m1/s1.

What are the key properties of (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-N-[(2-methoxyphenyl)methyl]-3,3-dimethyl-2-methylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98132705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).