(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C34H45FN6O2 — CID 58620036

About (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 58620036) has the molecular formula C34H45FN6O2 and a molecular weight of 588.77 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 58620036
• Molecular Formula: C34H45FN6O2
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.36
• IUPAC Name: (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2c(C)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C34H45FN6O2/c1-20-19-40(14-12-36-20)33(39-30-16-24-15-28(21(30)2)34(24,4)5)38-25-8-10-27-31(17-25)37-22(3)41(32(27)42)13-11-23-7-9-26(43-6)18-29(23)35/h7-10,17-18,20-21,24,28,30,36H,11-16,19H2,1-6H3,(H,38,39)/t20-,21-,24-,28+,30-/m0/s1
• InChIKey: SBHIQMOQSHHNAG-YOZIIKJPSA-N
• XLogP: 5.23
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 58620036) is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-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)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(C)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is SBHIQMOQSHHNAG-YOZIIKJPSA-N. The full InChI is InChI=1S/C34H45FN6O2/c1-20-19-40(14-12-36-20)33(39-30-16-24-15-28(21(30)2)34(24,4)5)38-25-8-10-27-31(17-25)37-22(3)41(32(27)42)13-11-23-7-9-26(43-6)18-29(23)35/h7-10,17-18,20-21,24,28,30,36H,11-16,19H2,1-6H3,(H,38,39)/t20-,21-,24-,28+,30-/m0/s1.

What are the key properties of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 588.77 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58620036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).