N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide

C33H33Cl2N9O3 — CID 126545755

IUPACN-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H]1Nc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)CCCCCNC1=O)c1cccnc1
InChIInChI=1S/C33H33Cl2N9O3/c34-23-10-11-29(44-19-30(35)41-42-44)25(15-23)26-16-31(45)43(20-39-26)28-9-2-1-3-13-37-33(47)27(40-24-8-4-6-21(28)14-24)18-38-32(46)22-7-5-12-36-17-22/h4-8,10-12,14-17,19-20,27-28,40-42H,1-3,9,13,18H2,(H,37,47)(H,38,46)/t27-,28+/m1/s1
InChIKeyAQLUVWCZLIUTQT-IZLXSDGUSA-N
MW674.59 g/mol
LogP4.32
Rot. Bonds6

About N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide

N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide (PubChem CID 126545755) has the molecular formula C33H33Cl2N9O3 and a molecular weight of 674.59 g/mol. Its IUPAC name is N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide
PubChem CID126545755
Molecular FormulaC33H33Cl2N9O3
Molecular Weight674.59 g/mol
Exact Mass673.21
IUPAC NameN-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H]1Nc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)CCCCCNC1=O)c1cccnc1
InChIInChI=1S/C33H33Cl2N9O3/c34-23-10-11-29(44-19-30(35)41-42-44)25(15-23)26-16-31(45)43(20-39-26)28-9-2-1-3-13-37-33(47)27(40-24-8-4-6-21(28)14-24)18-38-32(46)22-7-5-12-36-17-22/h4-8,10-12,14-17,19-20,27-28,40-42H,1-3,9,13,18H2,(H,37,47)(H,38,46)/t27-,28+/m1/s1
InChIKeyAQLUVWCZLIUTQT-IZLXSDGUSA-N
XLogP4.32
TPSA145.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.59
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide 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 N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide (CID 126545755) is N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide is O=C(NC[C@H]1Nc2cccc(c2)[C@@H](n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)CCCCCNC1=O)c1cccnc1.
What is the InChIKey of N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide?
The InChIKey is AQLUVWCZLIUTQT-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H33Cl2N9O3/c34-23-10-11-29(44-19-30(35)41-42-44)25(15-23)26-16-31(45)43(20-39-26)28-9-2-1-3-13-37-33(47)27(40-24-8-4-6-21(28)14-24)18-38-32(46)22-7-5-12-36-17-22/h4-8,10-12,14-17,19-20,27-28,40-42H,1-3,9,13,18H2,(H,37,47)(H,38,46)/t27-,28+/m1/s1.
What are the key properties of N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide?
N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide has a molecular weight of 674.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,11S)-11-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 126545755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).