methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate

About methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate

methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate (PubChem CID 130317564) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate.

Molecular Properties

Compound Name	methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate
PubChem CID	130317564
Molecular Formula	C31H29N7O5
Molecular Weight	579.62 g/mol
Exact Mass	579.22
IUPAC Name	methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate
SMILES	CCc1ccc(-n2cnnn2)c(/C=C/C(=O)N2CCc3ccccc3[C@@H]2C(=O)Nc2ccc(C(=O)NC(=O)OC)cc2)c1
InChI	InChI=1S/C31H29N7O5/c1-3-20-8-14-26(38-19-32-35-36-38)23(18-20)11-15-27(39)37-17-16-21-6-4-5-7-25(21)28(37)30(41)33-24-12-9-22(10-13-24)29(40)34-31(42)43-2/h4-15,18-19,28H,3,16-17H2,1-2H3,(H,33,41)(H,34,40,42)/b15-11+/t28-/m1/s1
InChIKey	VQMJPCSSEGAQHZ-YFQVFYAGSA-N
XLogP	3.50
TPSA	148.41 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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 methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate?

The IUPAC name of methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate (CID 130317564) is methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate.

What is the SMILES notation for methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate?

The canonical SMILES for methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate is CCc1ccc(-n2cnnn2)c(/C=C/C(=O)N2CCc3ccccc3[C@@H]2C(=O)Nc2ccc(C(=O)NC(=O)OC)cc2)c1.

What is the InChIKey of methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate?

The InChIKey is VQMJPCSSEGAQHZ-YFQVFYAGSA-N. The full InChI is InChI=1S/C31H29N7O5/c1-3-20-8-14-26(38-19-32-35-36-38)23(18-20)11-15-27(39)37-17-16-21-6-4-5-7-25(21)28(37)30(41)33-24-12-9-22(10-13-24)29(40)34-31(42)43-2/h4-15,18-19,28H,3,16-17H2,1-2H3,(H,33,41)(H,34,40,42)/b15-11+/t28-/m1/s1.

What are the key properties of methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate?

methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate has a molecular weight of 579.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(1R)-2-[(E)-3-[5-ethyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoyl]carbamate is sourced from PubChem (CID 130317564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).