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

C28H24ClN7O4 — CID 71550539

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

methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate (PubChem CID 71550539) has the molecular formula C28H24ClN7O4 and a molecular weight of 558.00 g/mol. Its IUPAC name is methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate
• PubChem CID: 71550539
• Molecular Formula: C28H24ClN7O4
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.16
• IUPAC Name: methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate
• SMILES: COC(=O)Nc1cccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
• InChI: InChI=1S/C28H24ClN7O4/c1-40-28(39)32-22-7-4-6-21(16-22)31-27(38)26-23-8-3-2-5-18(23)13-14-35(26)25(37)12-9-19-15-20(29)10-11-24(19)36-17-30-33-34-36/h2-12,15-17,26H,13-14H2,1H3,(H,31,38)(H,32,39)/b12-9+/t26-/m0/s1
• InChIKey: DRCOAWZMCNGLHV-UBWSOHEKSA-N
• XLogP: 4.27
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate?

The IUPAC name of methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate (CID 71550539) is methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate.

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

The canonical SMILES for methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1.

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

The InChIKey is DRCOAWZMCNGLHV-UBWSOHEKSA-N. The full InChI is InChI=1S/C28H24ClN7O4/c1-40-28(39)32-22-7-4-6-21(16-22)31-27(38)26-23-8-3-2-5-18(23)13-14-35(26)25(37)12-9-19-15-20(29)10-11-24(19)36-17-30-33-34-36/h2-12,15-17,26H,13-14H2,1H3,(H,31,38)(H,32,39)/b12-9+/t26-/m0/s1.

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

methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate has a molecular weight of 558.00 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[(1S)-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 71550539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).