3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide

C24H21N5O2 — CID 176538799

IUPAC3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1nc2cc3[nH][nH]c(C4=CCC(=C=O)CC4)c3cc2n1)c1ccccc1
InChIInChI=1S/C24H21N5O2/c1-14(16-5-3-2-4-6-16)25-24(31)23-26-20-11-18-19(12-21(20)27-23)28-29-22(18)17-9-7-15(13-30)8-10-17/h2-6,9,11-12,14,28-29H,7-8,10H2,1H3,(H,25,31)/t14-/m1/s1
InChIKeyNBFAKGJCYJLRNZ-CQSZACIVSA-N
MW411.47 g/mol
LogP4.26
Rot. Bonds4

About 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide

3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide (PubChem CID 176538799) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide.

Molecular Properties

Compound Name3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
PubChem CID176538799
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
SMILESC[C@@H](NC(=O)c1nc2cc3[nH][nH]c(C4=CCC(=C=O)CC4)c3cc2n1)c1ccccc1
InChIInChI=1S/C24H21N5O2/c1-14(16-5-3-2-4-6-16)25-24(31)23-26-20-11-18-19(12-21(20)27-23)28-29-22(18)17-9-7-15(13-30)8-10-17/h2-6,9,11-12,14,28-29H,7-8,10H2,1H3,(H,25,31)/t14-/m1/s1
InChIKeyNBFAKGJCYJLRNZ-CQSZACIVSA-N
XLogP4.26
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-morpholin-4-yl-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138562746
N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616338
N-[1-(4-aminophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616337
N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573198
N-(3,3-dimethylbutan-2-yl)-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616331
N-[(1R)-1-cyclohexylethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138559882
N-[(1R)-1-phenylethyl]pyrimidine-2-carboxamide
CID 91294472
2-chloro-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 100787163
5-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7322417
N-[(1R)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864135
N-[(1S)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864140
2-N-[(1S)-1-phenylethyl]-6-N-[(1R)-1-phenylethyl]pyridine-2,6-dicarboxamide
CID 139136791

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The IUPAC name of 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide (CID 176538799) is 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide.
What is the SMILES notation for 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The canonical SMILES for 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide is C[C@@H](NC(=O)c1nc2cc3[nH][nH]c(C4=CCC(=C=O)CC4)c3cc2n1)c1ccccc1.
What is the InChIKey of 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The InChIKey is NBFAKGJCYJLRNZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-14(16-5-3-2-4-6-16)25-24(31)23-26-20-11-18-19(12-21(20)27-23)28-29-22(18)17-9-7-15(13-30)8-10-17/h2-6,9,11-12,14,28-29H,7-8,10H2,1H3,(H,25,31)/t14-/m1/s1.
What are the key properties of 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide is sourced from PubChem (CID 176538799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).