tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

C35H34Cl2N6O5 — CID 170972118

IUPACtert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3C4CC3CN(C(=O)OC(C)(C)C)C4)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C35H34Cl2N6O5/c1-35(2,3)48-34(46)41-16-24-12-25(17-41)42(24)33(45)30-26-6-5-18-8-29(47-4)27(19-7-20(32(38)44)15-39-14-19)13-28(18)31(26)43(40-30)23-10-21(36)9-22(37)11-23/h7-11,13-15,24-25H,5-6,12,16-17H2,1-4H3,(H2,38,44)
InChIKeyFFWYCPZPDKLYFM-UHFFFAOYSA-N
MW689.60 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 170972118) has the molecular formula C35H34Cl2N6O5 and a molecular weight of 689.60 g/mol. Its IUPAC name is tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID170972118
Molecular FormulaC35H34Cl2N6O5
Molecular Weight689.60 g/mol
Exact Mass688.20
IUPAC Nametert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3C4CC3CN(C(=O)OC(C)(C)C)C4)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C35H34Cl2N6O5/c1-35(2,3)48-34(46)41-16-24-12-25(17-41)42(24)33(45)30-26-6-5-18-8-29(47-4)27(19-7-20(32(38)44)15-39-14-19)13-28(18)31(26)43(40-30)23-10-21(36)9-22(37)11-23/h7-11,13-15,24-25H,5-6,12,16-17H2,1-4H3,(H2,38,44)
InChIKeyFFWYCPZPDKLYFM-UHFFFAOYSA-N
XLogP5.95
TPSA132.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate 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 tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (CID 170972118) is tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3C4CC3CN(C(=O)OC(C)(C)C)C4)nn1-c1cc(Cl)cc(Cl)c1)CC2.
What is the InChIKey of tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is FFWYCPZPDKLYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N6O5/c1-35(2,3)48-34(46)41-16-24-12-25(17-41)42(24)33(45)30-26-6-5-18-8-29(47-4)27(19-7-20(32(38)44)15-39-14-19)13-28(18)31(26)43(40-30)23-10-21(36)9-22(37)11-23/h7-11,13-15,24-25H,5-6,12,16-17H2,1-4H3,(H2,38,44).
What are the key properties of tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 689.60 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 170972118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).