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

C33H26ClN7O2 — CID 130237784

IUPACmethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C33H26ClN7O2/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/h2-16,18-21,29H,17H2,1H3,(H,38,42)
InChIKeyRXUTYBOGCCJQAL-UHFFFAOYSA-N
MW588.07 g/mol
LogP6.99
Rot. Bonds8

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

methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (PubChem CID 130237784) has the molecular formula C33H26ClN7O2 and a molecular weight of 588.07 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
PubChem CID130237784
Molecular FormulaC33H26ClN7O2
Molecular Weight588.07 g/mol
Exact Mass587.18
IUPAC Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)cc1
InChIInChI=1S/C33H26ClN7O2/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/h2-16,18-21,29H,17H2,1H3,(H,38,42)
InChIKeyRXUTYBOGCCJQAL-UHFFFAOYSA-N
XLogP6.99
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 56.99
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-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (CID 130237784) is methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-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-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-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-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The InChIKey is RXUTYBOGCCJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN7O2/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/h2-16,18-21,29H,17H2,1H3,(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-phenylethyl]-4-pyridinyl]phenyl]carbamate?
methyl N-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate has a molecular weight of 588.07 g/mol, XLogP of 6.99, 8 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-phenylethyl]-4-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 130237784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).