N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H29ClN4O2 — CID 50903227

IUPACN-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccncc1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccccc1Cl)CC2
InChIInChI=1S/C29H29ClN4O2/c1-29(2,3)33(4)28(35)26-20-11-10-19-16-25(36-5)21(18-12-14-31-15-13-18)17-22(19)27(20)34(32-26)24-9-7-6-8-23(24)30/h6-9,12-17H,10-11H2,1-5H3
InChIKeyHLZAWLWCKHVHET-UHFFFAOYSA-N
MW501.03 g/mol
LogP6.23
Rot. Bonds4

About N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide

N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 50903227) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID50903227
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC NameN-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1ccncc1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccccc1Cl)CC2
InChIInChI=1S/C29H29ClN4O2/c1-29(2,3)33(4)28(35)26-20-11-10-19-16-25(36-5)21(18-12-14-31-15-13-18)17-22(19)27(20)34(32-26)24-9-7-6-8-23(24)30/h6-9,12-17H,10-11H2,1-5H3
InChIKeyHLZAWLWCKHVHET-UHFFFAOYSA-N
XLogP6.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-1-(2-chlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 58124976
N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 170971844
methyl 1-(2-chlorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45491768
N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 66939709
7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 170971826
N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 50902953
N-tert-butyl-8-(5-carbamoyl-3-pyridinyl)-N-(2-formamidoethyl)-7-methoxy-1-thiophen-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 170972097
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615273
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
CID 118615250
N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615248
N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615229

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 50903227) is N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1cc2c(cc1-c1ccncc1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccccc1Cl)CC2.
What is the InChIKey of N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is HLZAWLWCKHVHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-29(2,3)33(4)28(35)26-20-11-10-19-16-25(36-5)21(18-12-14-31-15-13-18)17-22(19)27(20)34(32-26)24-9-7-6-8-23(24)30/h6-9,12-17H,10-11H2,1-5H3.
What are the key properties of N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide?
N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 50903227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).