(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

C33H42Cl2N6O — CID 59710289

About (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

(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 (PubChem CID 59710289) has the molecular formula C33H42Cl2N6O and a molecular weight of 609.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59710289
• Molecular Formula: C33H42Cl2N6O
• Molecular Weight: 609.65 g/mol
• Exact Mass: 608.28
• IUPAC Name: (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
• SMILES: C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)c(Cl)c4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C33H42Cl2N6O/c1-19-16-41(17-20(2)37-19)32(39-29-14-23-13-26(21(29)3)33(23,4)5)38-24-7-8-25-30(15-24)36-18-40(31(25)42)11-10-22-6-9-27(34)28(35)12-22/h6-9,12,15,18-21,23,26,29,37H,10-11,13-14,16-17H2,1-5H3,(H,38,39)/t19-,20+,21-,23-,26+,29-/m0/s1
• InChIKey: JYLXCZQKRKXGEZ-MKJCNZGDSA-N
• XLogP: 6.47
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)c(Cl)c4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.

What is the InChIKey of (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?

The InChIKey is JYLXCZQKRKXGEZ-MKJCNZGDSA-N. The full InChI is InChI=1S/C33H42Cl2N6O/c1-19-16-41(17-20(2)37-19)32(39-29-14-23-13-26(21(29)3)33(23,4)5)38-24-7-8-25-30(15-24)36-18-40(31(25)42)11-10-22-6-9-27(34)28(35)12-22/h6-9,12,15,18-21,23,26,29,37H,10-11,13-14,16-17H2,1-5H3,(H,38,39)/t19-,20+,21-,23-,26+,29-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 609.65 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59710289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).