methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate

C33H24ClN7O2 — CID 140799800

IUPACmethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc(C(=Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C33H24ClN7O2/c1-43-33(42)38-27-11-7-23(8-12-27)24-15-16-35-31(18-24)29(17-22-5-3-2-4-6-22)30-13-9-25(20-36-30)28-19-26(34)10-14-32(28)41-21-37-39-40-41/h2-21H,1H3,(H,38,42)
InChIKeyBFVLATYWIYOLQB-UHFFFAOYSA-N
MW586.06 g/mol
LogP7.21
Rot. Bonds7

About methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate

methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate (PubChem CID 140799800) has the molecular formula C33H24ClN7O2 and a molecular weight of 586.06 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate
PubChem CID140799800
Molecular FormulaC33H24ClN7O2
Molecular Weight586.06 g/mol
Exact Mass585.17
IUPAC Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc(C(=Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C33H24ClN7O2/c1-43-33(42)38-27-11-7-23(8-12-27)24-15-16-35-31(18-24)29(17-22-5-3-2-4-6-22)30-13-9-25(20-36-30)28-19-26(34)10-14-32(28)41-21-37-39-40-41/h2-21H,1H3,(H,38,42)
InChIKeyBFVLATYWIYOLQB-UHFFFAOYSA-N
XLogP7.21
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate (CID 140799800) is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2ccnc(C(=Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1.
What is the InChIKey of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate?
The InChIKey is BFVLATYWIYOLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN7O2/c1-43-33(42)38-27-11-7-23(8-12-27)24-15-16-35-31(18-24)29(17-22-5-3-2-4-6-22)30-13-9-25(20-36-30)28-19-26(34)10-14-32(28)41-21-37-39-40-41/h2-21H,1H3,(H,38,42).
What are the key properties of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate?
methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate has a molecular weight of 586.06 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethenyl]-4-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 140799800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).