N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide

C28H30N6O2 — CID 146455893

About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide (PubChem CID 146455893) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide
• PubChem CID: 146455893
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccncc2OC)c1
• InChI: InChI=1S/C28H30N6O2/c1-18-6-9-31-24(12-18)26(20-4-5-20)32-27(35)22-14-19(17-34-11-10-33(2)28(34)29)13-21(15-22)23-7-8-30-16-25(23)36-3/h6-16,20,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+
• InChIKey: MUVXQFKSYTTWTQ-ZQHSETAFSA-N
• XLogP: 4.01
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide?

The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide (CID 146455893) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide.

What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide?

The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccncc2OC)c1.

What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide?

The InChIKey is MUVXQFKSYTTWTQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-18-6-9-31-24(12-18)26(20-4-5-20)32-27(35)22-14-19(17-34-11-10-33(2)28(34)29)13-21(15-22)23-7-8-30-16-25(23)36-3/h6-16,20,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+.

What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide?

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide has a molecular weight of 482.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(3-methoxy-4-pyridinyl)benzamide is sourced from PubChem (CID 146455893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).