(6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide

C24H24ClN7O3 — CID 131974316

IUPAC(6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide
SMILESO=C1CC/C=C/CC(C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)/b2-1+
InChIKeyUDJKQCZYNZIIJX-OWOJBTEDSA-N
MW493.96 g/mol
LogP2.45
Rot. Bonds5

About (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide

(6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide (PubChem CID 131974316) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide.

Molecular Properties

Compound Name(6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide
PubChem CID131974316
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Name(6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide
SMILESO=C1CC/C=C/CC(C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)NC(=O)c2ccccc2N1
InChIInChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)/b2-1+
InChIKeyUDJKQCZYNZIIJX-OWOJBTEDSA-N
XLogP2.45
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide?
The IUPAC name of (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide (CID 131974316) is (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide.
What is the SMILES notation for (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide?
The canonical SMILES for (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide is O=C1CC/C=C/CC(C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)NC(=O)c2ccccc2N1.
What is the InChIKey of (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide?
The InChIKey is UDJKQCZYNZIIJX-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)/b2-1+.
What are the key properties of (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide?
(6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-9-carboxamide is sourced from PubChem (CID 131974316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).