N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

About N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 71550838) has the molecular formula C31H29ClFN9O3 and a molecular weight of 630.08 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name	N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID	71550838
Molecular Formula	C31H29ClFN9O3
Molecular Weight	630.08 g/mol
Exact Mass	629.21
IUPAC Name	N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILES	NC(=O)c1ccc(NC(=O)C2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)c(F)cc2-n2cnnn2)cc1
InChI	InChI=1S/C31H29ClFN9O3/c32-24-16-20(27(17-25(24)33)42-18-36-38-39-42)6-9-28(43)41-13-10-22-23(2-1-3-26(22)40-14-11-35-12-15-40)29(41)31(45)37-21-7-4-19(5-8-21)30(34)44/h1-9,16-18,29,35H,10-15H2,(H2,34,44)(H,37,45)/b9-6+
InChIKey	WPQYFEJHDXLPFN-RMKNXTFCSA-N
XLogP	2.74
TPSA	151.37 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.08
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 71550838) is N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

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

The canonical SMILES for N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)c1ccc(NC(=O)C2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)c(F)cc2-n2cnnn2)cc1.

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

The InChIKey is WPQYFEJHDXLPFN-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H29ClFN9O3/c32-24-16-20(27(17-25(24)33)42-18-36-38-39-42)6-9-28(43)41-13-10-22-23(2-1-3-26(22)40-14-11-35-12-15-40)29(41)31(45)37-21-7-4-19(5-8-21)30(34)44/h1-9,16-18,29,35H,10-15H2,(H2,34,44)(H,37,45)/b9-6+.

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

N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 630.08 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoylphenyl)-2-[(E)-3-[5-chloro-4-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 71550838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).