butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H38ClFN4O4 — CID 142299509

About butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 142299509) has the molecular formula C33H38ClFN4O4 and a molecular weight of 609.14 g/mol. Its IUPAC name is butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142299509
• Molecular Formula: C33H38ClFN4O4
• Molecular Weight: 609.14 g/mol
• Exact Mass: 608.26
• IUPAC Name: butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCCCN.Cc1cc(NC(=O)CNC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C29H27ClFN3O4.C4H11N/c1-18-14-23(10-11-24(18)30)33-27(36)16-32-29(38)25-15-20-4-2-3-5-21(20)17-34(25)28(37)13-12-26(35)19-6-8-22(31)9-7-19;1-2-3-4-5/h2-11,14,25H,12-13,15-17H2,1H3,(H,32,38)(H,33,36);2-5H2,1H3
• InChIKey: LPULUXZVNFKDKD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.14
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 142299509) is butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCN.Cc1cc(NC(=O)CNC(=O)C2Cc3ccccc3CN2C(=O)CCC(=O)c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is LPULUXZVNFKDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O4.C4H11N/c1-18-14-23(10-11-24(18)30)33-27(36)16-32-29(38)25-15-20-4-2-3-5-21(20)17-34(25)28(37)13-12-26(35)19-6-8-22(31)9-7-19;1-2-3-4-5/h2-11,14,25H,12-13,15-17H2,1H3,(H,32,38)(H,33,36);2-5H2,1H3.

What are the key properties of butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 609.14 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142299509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).