3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide

C25H22ClN9O2 — CID 123970790

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
SMILESO=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCNC(=O)Nc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C25H22ClN9O2/c26-17-9-10-22(35-15-29-33-34-35)16(13-17)8-11-23(36)30-20-7-3-4-12-27-25(37)32-19-6-2-1-5-18(19)21-14-28-24(20)31-21/h1-6,8-11,13-15,20H,7,12H2,(H,28,31)(H,30,36)(H2,27,32,37)/t20-/m0/s1
InChIKeyINASQFBWXKAPTI-FQEVSTJZSA-N
MW515.97 g/mol
LogP3.66
Rot. Bonds4

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide (PubChem CID 123970790) has the molecular formula C25H22ClN9O2 and a molecular weight of 515.97 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
PubChem CID123970790
Molecular FormulaC25H22ClN9O2
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
SMILESO=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCNC(=O)Nc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C25H22ClN9O2/c26-17-9-10-22(35-15-29-33-34-35)16(13-17)8-11-23(36)30-20-7-3-4-12-27-25(37)32-19-6-2-1-5-18(19)21-14-28-24(20)31-21/h1-6,8-11,13-15,20H,7,12H2,(H,28,31)(H,30,36)(H2,27,32,37)/t20-/m0/s1
InChIKeyINASQFBWXKAPTI-FQEVSTJZSA-N
XLogP3.66
TPSA142.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide (CID 123970790) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCNC(=O)Nc2ccccc2-c2cnc1[nH]2.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
The InChIKey is INASQFBWXKAPTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClN9O2/c26-17-9-10-22(35-15-29-33-34-35)16(13-17)8-11-23(36)30-20-7-3-4-12-27-25(37)32-19-6-2-1-5-18(19)21-14-28-24(20)31-21/h1-6,8-11,13-15,20H,7,12H2,(H,28,31)(H,30,36)(H2,27,32,37)/t20-/m0/s1.
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide?
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide has a molecular weight of 515.97 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(15S)-9-oxo-8,10,17,19-tetrazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide is sourced from PubChem (CID 123970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).