N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H37N3O3 — CID 66939709

IUPACN-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCc1ccc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(OC(C)C)c(OC)cc2CC3)cc1
InChIInChI=1S/C29H37N3O3/c1-9-19-10-13-21(14-11-19)32-27-22(26(30-32)28(33)31(7)29(4,5)6)15-12-20-16-24(34-8)25(17-23(20)27)35-18(2)3/h10-11,13-14,16-18H,9,12,15H2,1-8H3
InChIKeyVQSAEMCGXOJWEQ-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.87
Rot. Bonds6

About N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide

N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 66939709) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID66939709
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCc1ccc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(OC(C)C)c(OC)cc2CC3)cc1
InChIInChI=1S/C29H37N3O3/c1-9-19-10-13-21(14-11-19)32-27-22(26(30-32)28(33)31(7)29(4,5)6)15-12-20-16-24(34-8)25(17-23(20)27)35-18(2)3/h10-11,13-14,16-18H,9,12,15H2,1-8H3
InChIKeyVQSAEMCGXOJWEQ-UHFFFAOYSA-N
XLogP5.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 50902953
ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 58124968
ethyl 7-methoxy-8-propan-2-yloxy-1-thiophen-2-yl-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 58124993
N-tert-butyl-8-(1-hydroxypropan-2-yloxy)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615219
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-(2-chlorophenyl)-7-methoxy-N-methyl-8-pyridin-4-yl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 50903227
6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-methyl-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39342575
methyl 2-[(6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]acetate
CID 29132718
N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
CID 144767177
N-tert-butyl-7-methoxy-N-methyl-1-(5-methylthiophen-2-yl)-8-propan-2-yloxy-4,5-dihydroimidazo[1,5-a]quinoline-3-carboxamide
CID 87057512
methyl 1-(4-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 45494711
N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67530240

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 66939709) is N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is CCc1ccc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(OC(C)C)c(OC)cc2CC3)cc1.
What is the InChIKey of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is VQSAEMCGXOJWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-9-19-10-13-21(14-11-19)32-27-22(26(30-32)28(33)31(7)29(4,5)6)15-12-20-16-24(34-8)25(17-23(20)27)35-18(2)3/h10-11,13-14,16-18H,9,12,15H2,1-8H3.
What are the key properties of N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4-ethylphenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 66939709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).