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

C34H38Cl2N8O5 — CID 126545645

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(=O)N2c3cccc(c3)[C@@H](n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)CCCCCNC(=O)[C@@H]2C1
InChIInChI=1S/C34H38Cl2N8O5/c1-34(2,3)49-33(48)41-17-28-32(47)37-13-6-4-5-10-26(21-8-7-9-23(14-21)44(28)31(46)19-41)42-20-38-25(16-30(42)45)24-15-22(35)11-12-27(24)43-18-29(36)39-40-43/h7-9,11-12,14-16,18,20,26,28,39-40H,4-6,10,13,17,19H2,1-3H3,(H,37,47)/t26-,28-/m0/s1
InChIKeyWJVDGJTWVJIJJK-XCZPVHLTSA-N
MW709.64 g/mol
LogP4.66
Rot. Bonds3

About 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

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 (PubChem CID 126545645) has the molecular formula C34H38Cl2N8O5 and a molecular weight of 709.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126545645
Molecular FormulaC34H38Cl2N8O5
Molecular Weight709.64 g/mol
Exact Mass708.23
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(=O)N2c3cccc(c3)[C@@H](n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)CCCCCNC(=O)[C@@H]2C1
InChIInChI=1S/C34H38Cl2N8O5/c1-34(2,3)49-33(48)41-17-28-32(47)37-13-6-4-5-10-26(21-8-7-9-23(14-21)44(28)31(46)19-41)42-20-38-25(16-30(42)45)24-15-22(35)11-12-27(24)43-18-29(36)39-40-43/h7-9,11-12,14-16,18,20,26,28,39-40H,4-6,10,13,17,19H2,1-3H3,(H,37,47)/t26-,28-/m0/s1
InChIKeyWJVDGJTWVJIJJK-XCZPVHLTSA-N
XLogP4.66
TPSA141.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.64
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
(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
(9R,13S)-13-[4-[5-chloro-2-(4-pyrimidin-2-yltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195520
(9R,13S)-13-[4-[5-chloro-2-(4-cyclopropyltriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 135195523
13-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-(triaminomethyl)-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123383104
(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide
CID 126554027
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
N-[2-[11-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-oxo-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 126545984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(=O)N2c3cccc(c3)[C@@H](n3cnc(-c4cc(Cl)ccc4N4C=C(Cl)NN4)cc3=O)CCCCCNC(=O)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is WJVDGJTWVJIJJK-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H38Cl2N8O5/c1-34(2,3)49-33(48)41-17-28-32(47)37-13-6-4-5-10-26(21-8-7-9-23(14-21)44(28)31(46)19-41)42-20-38-25(16-30(42)45)24-15-22(35)11-12-27(24)43-18-29(36)39-40-43/h7-9,11-12,14-16,18,20,26,28,39-40H,4-6,10,13,17,19H2,1-3H3,(H,37,47)/t26-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 709.64 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126545645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).