methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate

C24H20ClN7O4 — CID 118319745

IUPACmethyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)cc1
InChIInChI=1S/C24H20ClN7O4/c1-36-24(35)28-17-5-3-16(4-6-17)27-23(34)21-9-7-18-10-14(11-22(33)32(18)21)19-12-15(25)2-8-20(19)31-13-26-29-30-31/h2-6,8,10-13,21H,7,9H2,1H3,(H,27,34)(H,28,35)
InChIKeySEFJBTVZQJNCGN-UHFFFAOYSA-N
MW505.92 g/mol
LogP3.45
Rot. Bonds5

About methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate

methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate (PubChem CID 118319745) has the molecular formula C24H20ClN7O4 and a molecular weight of 505.92 g/mol. Its IUPAC name is methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate
PubChem CID118319745
Molecular FormulaC24H20ClN7O4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Namemethyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)cc1
InChIInChI=1S/C24H20ClN7O4/c1-36-24(35)28-17-5-3-16(4-6-17)27-23(34)21-9-7-18-10-14(11-22(33)32(18)21)19-12-15(25)2-8-20(19)31-13-26-29-30-31/h2-6,8,10-13,21H,7,9H2,1H3,(H,27,34)(H,28,35)
InChIKeySEFJBTVZQJNCGN-UHFFFAOYSA-N
XLogP3.45
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate (CID 118319745) is methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)cc1.
What is the InChIKey of methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is SEFJBTVZQJNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O4/c1-36-24(35)28-17-5-3-16(4-6-17)27-23(34)21-9-7-18-10-14(11-22(33)32(18)21)19-12-15(25)2-8-20(19)31-13-26-29-30-31/h2-6,8,10-13,21H,7,9H2,1H3,(H,27,34)(H,28,35).
What are the key properties of methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate?
methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 505.92 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 118319745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).