2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide

C35H44Cl2N8O3 — CID 71100239

IUPAC2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide
SMILESCNC(=O)CNc1nc2cc(N/C(=N/[C@H]3CC4C[C@H](C3C)C4(C)C)N3CC(=O)NC(C)C3)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C35H44Cl2N8O3/c1-19-17-44(18-31(47)40-19)34(42-28-13-22-12-26(20(28)2)35(22,3)4)41-24-8-9-25-29(15-24)43-33(39-16-30(46)38-5)45(32(25)48)11-10-21-6-7-23(36)14-27(21)37/h6-9,14-15,19-20,22,26,28H,10-13,16-18H2,1-5H3,(H,38,46)(H,39,43)(H,40,47)(H,41,42)/t19?,20?,22?,26-,28+/m1/s1
InChIKeyJANFXSWGRVDUEQ-BZRDSVDQSA-N
MW695.70 g/mol
LogP4.76
Rot. Bonds8

About 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide

2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide (PubChem CID 71100239) has the molecular formula C35H44Cl2N8O3 and a molecular weight of 695.70 g/mol. Its IUPAC name is 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide
PubChem CID71100239
Molecular FormulaC35H44Cl2N8O3
Molecular Weight695.70 g/mol
Exact Mass694.29
IUPAC Name2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide
SMILESCNC(=O)CNc1nc2cc(N/C(=N/[C@H]3CC4C[C@H](C3C)C4(C)C)N3CC(=O)NC(C)C3)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C35H44Cl2N8O3/c1-19-17-44(18-31(47)40-19)34(42-28-13-22-12-26(20(28)2)35(22,3)4)41-24-8-9-25-29(15-24)43-33(39-16-30(46)38-5)45(32(25)48)11-10-21-6-7-23(36)14-27(21)37/h6-9,14-15,19-20,22,26,28H,10-13,16-18H2,1-5H3,(H,38,46)(H,39,43)(H,40,47)(H,41,42)/t19?,20?,22?,26-,28+/m1/s1
InChIKeyJANFXSWGRVDUEQ-BZRDSVDQSA-N
XLogP4.76
TPSA132.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.70
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide with MolForge

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Related Compounds

(3S)-N-[2-(cyclopropylamino)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710230
(3S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-pyrazin-2-ylquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70897747
(3R,5S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70819649
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174921
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 69209455
1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine
CID 69210851
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
CID 59290969
(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide;ethane
CID 143055541
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710274
(3S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69211550
(3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710105
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70899868

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide?
The IUPAC name of 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide (CID 71100239) is 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide is CNC(=O)CNc1nc2cc(N/C(=N/[C@H]3CC4C[C@H](C3C)C4(C)C)N3CC(=O)NC(C)C3)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide?
The InChIKey is JANFXSWGRVDUEQ-BZRDSVDQSA-N. The full InChI is InChI=1S/C35H44Cl2N8O3/c1-19-17-44(18-31(47)40-19)34(42-28-13-22-12-26(20(28)2)35(22,3)4)41-24-8-9-25-29(15-24)43-33(39-16-30(46)38-5)45(32(25)48)11-10-21-6-7-23(36)14-27(21)37/h6-9,14-15,19-20,22,26,28H,10-13,16-18H2,1-5H3,(H,38,46)(H,39,43)(H,40,47)(H,41,42)/t19?,20?,22?,26-,28+/m1/s1.
What are the key properties of 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide?
2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide has a molecular weight of 695.70 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide is sourced from PubChem (CID 71100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).