N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C30H26ClN9O3 — CID 123645027

About N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 123645027) has the molecular formula C30H26ClN9O3 and a molecular weight of 596.05 g/mol. Its IUPAC name is N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 123645027
• Molecular Formula: C30H26ClN9O3
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: CC(=O)Nc1nn(C)c2ccc(NC(=O)C3c4ccccc4CCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)cc12
• InChI: InChI=1S/C30H26ClN9O3/c1-18(41)33-29-24-16-22(9-11-26(24)38(2)35-29)34-30(43)28-23-6-4-3-5-19(23)13-14-39(28)27(42)12-7-20-15-21(31)8-10-25(20)40-17-32-36-37-40/h3-12,15-17,28H,13-14H2,1-2H3,(H,34,43)(H,33,35,41)
• InChIKey: OXJIPWXSLSIZPD-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 123645027) is N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)Nc1nn(C)c2ccc(NC(=O)C3c4ccccc4CCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)cc12.

What is the InChIKey of N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is OXJIPWXSLSIZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN9O3/c1-18(41)33-29-24-16-22(9-11-26(24)38(2)35-29)34-30(43)28-23-6-4-3-5-19(23)13-14-39(28)27(42)12-7-20-15-21(31)8-10-25(20)40-17-32-36-37-40/h3-12,15-17,28H,13-14H2,1-2H3,(H,34,43)(H,33,35,41).

What are the key properties of N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 596.05 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamido-1-methylindazol-5-yl)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 123645027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).