(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

C34H45ClN6O2 — CID 68636591

About (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

(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 (PubChem CID 68636591) has the molecular formula C34H45ClN6O2 and a molecular weight of 605.23 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 68636591
• Molecular Formula: C34H45ClN6O2
• Molecular Weight: 605.23 g/mol
• Exact Mass: 604.33
• IUPAC Name: (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
• SMILES: C[C@@H]1CN(/C(=N\C2C[C@@H]3C[C@@H]([C@H]2C)C3(C)C)Nc2ccc3c(=O)n([C@H](CO)Cc4ccc(Cl)cc4)cnc3c2)C[C@H](C)N1
• InChI: InChI=1S/C34H45ClN6O2/c1-20-16-40(17-21(2)37-20)33(39-30-14-24-13-29(22(30)3)34(24,4)5)38-26-10-11-28-31(15-26)36-19-41(32(28)43)27(18-42)12-23-6-8-25(35)9-7-23/h6-11,15,19-22,24,27,29-30,37,42H,12-14,16-18H2,1-5H3,(H,38,39)/t20-,21+,22-,24+,27+,29+,30?/m1/s1
• InChIKey: QEBRIXUIKAOLOO-JYTNMFKUSA-N
• XLogP: 5.35
• TPSA: 94.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.23
LogP ≤ 5	5.35
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1CN(/C(=N\C2C[C@@H]3C[C@@H]([C@H]2C)C3(C)C)Nc2ccc3c(=O)n([C@H](CO)Cc4ccc(Cl)cc4)cnc3c2)C[C@H](C)N1.

What is the InChIKey of (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?

The InChIKey is QEBRIXUIKAOLOO-JYTNMFKUSA-N. The full InChI is InChI=1S/C34H45ClN6O2/c1-20-16-40(17-21(2)37-20)33(39-30-14-24-13-29(22(30)3)34(24,4)5)38-26-10-11-28-31(15-26)36-19-41(32(28)43)27(18-42)12-23-6-8-25(35)9-7-23/h6-11,15,19-22,24,27,29-30,37,42H,12-14,16-18H2,1-5H3,(H,38,39)/t20-,21+,22-,24+,27+,29+,30?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 605.23 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 68636591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).