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

C28H32N4O3 — CID 50902953

IUPACN-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cccc(C#N)c1)CC2
InChIInChI=1S/C28H32N4O3/c1-17(2)35-24-15-22-19(14-23(24)34-7)11-12-21-25(27(33)31(6)28(3,4)5)30-32(26(21)22)20-10-8-9-18(13-20)16-29/h8-10,13-15,17H,11-12H2,1-7H3
InChIKeyFFFISPCUGQGJRZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.18
Rot. Bonds5

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

N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 50902953) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID50902953
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cccc(C#N)c1)CC2
InChIInChI=1S/C28H32N4O3/c1-17(2)35-24-15-22-19(14-23(24)34-7)11-12-21-25(27(33)31(6)28(3,4)5)30-32(26(21)22)20-10-8-9-18(13-20)16-29/h8-10,13-15,17H,11-12H2,1-7H3
InChIKeyFFFISPCUGQGJRZ-UHFFFAOYSA-N
XLogP5.18
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 50902953) is N-tert-butyl-1-(3-cyanophenyl)-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-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1cc2c(cc1OC(C)C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cccc(C#N)c1)CC2.
What is the InChIKey of N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is FFFISPCUGQGJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-17(2)35-24-15-22-19(14-23(24)34-7)11-12-21-25(27(33)31(6)28(3,4)5)30-32(26(21)22)20-10-8-9-18(13-20)16-29/h8-10,13-15,17H,11-12H2,1-7H3.
What are the key properties of N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide?
N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 50902953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).