methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate

C29H27N7O3 — CID 141472773

About methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate

methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate (PubChem CID 141472773) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate
• PubChem CID: 141472773
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@@H]3CCc4cc(-c5cc(C)ccc5-n5cnnn5)cc(=O)n43)[nH]c2C)cc1
• InChI: InChI=1S/C29H27N7O3/c1-17-4-10-26(35-16-30-33-34-35)24(12-17)20-13-22-9-11-27(36(22)28(37)14-20)25-15-23(18(2)31-25)19-5-7-21(8-6-19)32-29(38)39-3/h4-8,10,12-16,27,31H,9,11H2,1-3H3,(H,32,38)/t27-/m0/s1
• InChIKey: YQRMVCOHIUFYKO-MHZLTWQESA-N
• XLogP: 4.82
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate (CID 141472773) is methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@@H]3CCc4cc(-c5cc(C)ccc5-n5cnnn5)cc(=O)n43)[nH]c2C)cc1.

What is the InChIKey of methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate?

The InChIKey is YQRMVCOHIUFYKO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27N7O3/c1-17-4-10-26(35-16-30-33-34-35)24(12-17)20-13-22-9-11-27(36(22)28(37)14-20)25-15-23(18(2)31-25)19-5-7-21(8-6-19)32-29(38)39-3/h4-8,10,12-16,27,31H,9,11H2,1-3H3,(H,32,38)/t27-/m0/s1.

What are the key properties of methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate?

methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate has a molecular weight of 521.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-methyl-5-[(3S)-7-[5-methyl-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-pyrrol-3-yl]phenyl]carbamate is sourced from PubChem (CID 141472773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).