1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C28H27N5O3 — CID 58818206

About 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 58818206) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 58818206
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: Cc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(CCCO)cc1)CC2
• InChI: InChI=1S/C28H27N5O3/c1-17-22(5-2-14-30-17)28(36)31-20-10-8-19-9-13-23-25(27(29)35)32-33(26(23)24(19)16-20)21-11-6-18(7-12-21)4-3-15-34/h2,5-8,10-12,14,16,34H,3-4,9,13,15H2,1H3,(H2,29,35)(H,31,36)
• InChIKey: COMCLLXYYACKSN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 58818206) is 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is Cc1ncccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(CCCO)cc1)CC2.

What is the InChIKey of 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is COMCLLXYYACKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-22(5-2-14-30-17)28(36)31-20-10-8-19-9-13-23-25(27(29)35)32-33(26(23)24(19)16-20)21-11-6-18(7-12-21)4-3-15-34/h2,5-8,10-12,14,16,34H,3-4,9,13,15H2,1H3,(H2,29,35)(H,31,36).

What are the key properties of 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 58818206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).