methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

C27H27ClN8O4 — CID 123556055

About methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 123556055) has the molecular formula C27H27ClN8O4 and a molecular weight of 563.02 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 123556055
• Molecular Formula: C27H27ClN8O4
• Molecular Weight: 563.02 g/mol
• Exact Mass: 562.18
• IUPAC Name: methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3C(CO)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
• InChI: InChI=1S/C27H27ClN8O4/c1-40-27(39)31-21-8-4-17(5-9-21)22-14-29-26(32-22)25-19(15-37)3-2-12-35(25)24(38)11-6-18-13-20(28)7-10-23(18)36-16-30-33-34-36/h4-11,13-14,16,19,25,37H,2-3,12,15H2,1H3,(H,29,32)(H,31,39)
• InChIKey: OOGULUQQRGFLRD-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 151.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.02
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 123556055) is methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3C(CO)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.

What is the InChIKey of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is OOGULUQQRGFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O4/c1-40-27(39)31-21-8-4-17(5-9-21)22-14-29-26(32-22)25-19(15-37)3-2-12-35(25)24(38)11-6-18-13-20(28)7-10-23(18)36-16-30-33-34-36/h4-11,13-14,16,19,25,37H,2-3,12,15H2,1H3,(H,29,32)(H,31,39).

What are the key properties of methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?

methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 563.02 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 123556055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).