tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate

C34H40Cl2N8O4 — CID 126545950

IUPACtert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cccc(c3)[C@@H](n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)CCCCCNC(=O)[C@H]2C1
InChIInChI=1S/C34H40Cl2N8O4/c1-34(2,3)48-33(47)41-14-15-42-24-9-7-8-22(16-24)27(10-5-4-6-13-37-32(46)29(42)19-41)43-21-38-26(18-31(43)45)25-17-23(35)11-12-28(25)44-20-30(36)39-40-44/h7-9,11-12,16-18,20-21,27,29,39-40H,4-6,10,13-15,19H2,1-3H3,(H,37,46)/t27-,29+/m0/s1
InChIKeySSYZTKSCXYYGMS-LMSSTIIKSA-N
MW695.65 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate

tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate (PubChem CID 126545950) has the molecular formula C34H40Cl2N8O4 and a molecular weight of 695.65 g/mol. Its IUPAC name is tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
PubChem CID126545950
Molecular FormulaC34H40Cl2N8O4
Molecular Weight695.65 g/mol
Exact Mass694.25
IUPAC Nametert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cccc(c3)[C@@H](n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)CCCCCNC(=O)[C@H]2C1
InChIInChI=1S/C34H40Cl2N8O4/c1-34(2,3)48-33(47)41-14-15-42-24-9-7-8-22(16-24)27(10-5-4-6-13-37-32(46)29(42)19-41)43-21-38-26(18-31(43)45)25-17-23(35)11-12-28(25)44-20-30(36)39-40-44/h7-9,11-12,16-18,20-21,27,29,39-40H,4-6,10,13-15,19H2,1-3H3,(H,37,46)/t27-,29+/m0/s1
InChIKeySSYZTKSCXYYGMS-LMSSTIIKSA-N
XLogP5.14
TPSA124.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.65
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (7S,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3,8-dioxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 126545645
tert-butyl (7S)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 126545730
tert-butyl (7R)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
CID 146651982
(6R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-trien-7-one
CID 126546010
(3R,6R,10S)-10-[4-[5-chloro-2-[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(hydroxymethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
CID 126537091
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 5-oxo-1,2,4,4a,6,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 54671245
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 66552057
tert-butyl 3-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
CID 68934467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
The IUPAC name of tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate (CID 126545950) is tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
The canonical SMILES for tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cccc(c3)[C@@H](n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)CCCCCNC(=O)[C@H]2C1.
What is the InChIKey of tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
The InChIKey is SSYZTKSCXYYGMS-LMSSTIIKSA-N. The full InChI is InChI=1S/C34H40Cl2N8O4/c1-34(2,3)48-33(47)41-14-15-42-24-9-7-8-22(16-24)27(10-5-4-6-13-37-32(46)29(42)19-41)43-21-38-26(18-31(43)45)25-17-23(35)11-12-28(25)44-20-30(36)39-40-44/h7-9,11-12,16-18,20-21,27,29,39-40H,4-6,10,13-15,19H2,1-3H3,(H,37,46)/t27-,29+/m0/s1.
What are the key properties of tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate?
tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate has a molecular weight of 695.65 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate is sourced from PubChem (CID 126545950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).