(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

C35H43Cl2N7O2 — CID 59710230

About (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

(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 (PubChem CID 59710230) has the molecular formula C35H43Cl2N7O2 and a molecular weight of 664.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59710230
• Molecular Formula: C35H43Cl2N7O2
• Molecular Weight: 664.68 g/mol
• Exact Mass: 663.29
• IUPAC Name: (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
• SMILES: C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(NC4CC4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C35H43Cl2N7O2/c1-19-17-43(18-31(45)38-19)33(41-29-14-22-13-27(20(29)2)35(22,3)4)40-25-9-10-26-30(16-25)42-34(39-24-7-8-24)44(32(26)46)12-11-21-5-6-23(36)15-28(21)37/h5-6,9-10,15-16,19-20,22,24,27,29H,7-8,11-14,17-18H2,1-4H3,(H,38,45)(H,39,42)(H,40,41)/t19-,20-,22-,27+,29?/m0/s1
• InChIKey: UNERNNWERGZZTH-FGDGRDTPSA-N
• XLogP: 6.18
• TPSA: 103.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(NC4CC4)nc3c2)N2CC(=O)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.

What is the InChIKey of (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?

The InChIKey is UNERNNWERGZZTH-FGDGRDTPSA-N. The full InChI is InChI=1S/C35H43Cl2N7O2/c1-19-17-43(18-31(45)38-19)33(41-29-14-22-13-27(20(29)2)35(22,3)4)40-25-9-10-26-30(16-25)42-34(39-24-7-8-24)44(32(26)46)12-11-21-5-6-23(36)15-28(21)37/h5-6,9-10,15-16,19-20,22,24,27,29H,7-8,11-14,17-18H2,1-4H3,(H,38,45)(H,39,42)(H,40,41)/t19-,20-,22-,27+,29?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 664.68 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59710230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).