(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C34H44Cl2N6O — CID 70897696

IUPAC(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1CN(/C(=N\C2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n([C@H](C)Cc4ccc(Cl)cc4Cl)cnc3c2)C[C@H](C)N1
InChIInChI=1S/C34H44Cl2N6O/c1-19-16-41(17-20(2)38-19)33(40-30-13-24-12-28(22(30)4)34(24,5)6)39-26-9-10-27-31(15-26)37-18-42(32(27)43)21(3)11-23-7-8-25(35)14-29(23)36/h7-10,14-15,18-22,24,28,30,38H,11-13,16-17H2,1-6H3,(H,39,40)/t19-,20+,21-,22+,24-,28+,30?/m1/s1
InChIKeyCGWDGAPVLBXJCY-ODNMUMCRSA-N
MW623.67 g/mol
LogP7.03
Rot. Bonds5

About (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70897696) has the molecular formula C34H44Cl2N6O and a molecular weight of 623.67 g/mol. Its IUPAC name is (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID70897696
Molecular FormulaC34H44Cl2N6O
Molecular Weight623.67 g/mol
Exact Mass622.30
IUPAC Name(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1CN(/C(=N\C2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n([C@H](C)Cc4ccc(Cl)cc4Cl)cnc3c2)C[C@H](C)N1
InChIInChI=1S/C34H44Cl2N6O/c1-19-16-41(17-20(2)38-19)33(40-30-13-24-12-28(22(30)4)34(24,5)6)39-26-9-10-27-31(15-26)37-18-42(32(27)43)21(3)11-23-7-8-25(35)14-29(23)36/h7-10,14-15,18-22,24,28,30,38H,11-13,16-17H2,1-6H3,(H,39,40)/t19-,20+,21-,22+,24-,28+,30?/m1/s1
InChIKeyCGWDGAPVLBXJCY-ODNMUMCRSA-N
XLogP7.03
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Related Compounds

(3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710245
(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
(3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68686329
(3S,5R)-N-[3-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68636591
N-[3-[1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174917
(3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68636587
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 59710183
(3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 58620038
(3S,5R)-N-[3-[2-(3,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710289
N-[2-[(2,4-dichlorophenoxy)methyl]-3-methyl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22175016
N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 142834234

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 70897696) is (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1CN(/C(=N\C2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n([C@H](C)Cc4ccc(Cl)cc4Cl)cnc3c2)C[C@H](C)N1.
What is the InChIKey of (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is CGWDGAPVLBXJCY-ODNMUMCRSA-N. The full InChI is InChI=1S/C34H44Cl2N6O/c1-19-16-41(17-20(2)38-19)33(40-30-13-24-12-28(22(30)4)34(24,5)6)39-26-9-10-27-31(15-26)37-18-42(32(27)43)21(3)11-23-7-8-25(35)14-29(23)36/h7-10,14-15,18-22,24,28,30,38H,11-13,16-17H2,1-6H3,(H,39,40)/t19-,20+,21-,22+,24-,28+,30?/m1/s1.
What are the key properties of (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 623.67 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70897696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).