methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate

C28H23Cl2N7O4 — CID 147353906

About methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate

methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 147353906) has the molecular formula C28H23Cl2N7O4 and a molecular weight of 592.44 g/mol. Its IUPAC name is methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 147353906
• Molecular Formula: C28H23Cl2N7O4
• Molecular Weight: 592.44 g/mol
• Exact Mass: 591.12
• IUPAC Name: methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C28H23Cl2N7O4/c1-41-28(40)32-20-6-2-17(3-7-20)14-24(38)27-21-8-10-25(30)33-22(21)12-13-36(27)26(39)11-4-18-15-19(29)5-9-23(18)37-16-31-34-35-37/h2-11,15-16,27H,12-14H2,1H3,(H,32,40)/b11-4+
• InChIKey: DFYCJZIFWKQOLF-NYYWCZLTSA-N
• XLogP: 4.49
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate (CID 147353906) is methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate is COC(=O)Nc1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

The InChIKey is DFYCJZIFWKQOLF-NYYWCZLTSA-N. The full InChI is InChI=1S/C28H23Cl2N7O4/c1-41-28(40)32-20-6-2-17(3-7-20)14-24(38)27-21-8-10-25(30)33-22(21)12-13-36(27)26(39)11-4-18-15-19(29)5-9-23(18)37-16-31-34-35-37/h2-11,15-16,27H,12-14H2,1H3,(H,32,40)/b11-4+.

What are the key properties of methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate?

methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 592.44 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 147353906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).