(3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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

C35H44FN7O2 — CID 21027501

About (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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

(3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 (PubChem CID 21027501) has the molecular formula C35H44FN7O2 and a molecular weight of 613.78 g/mol. Its IUPAC name is (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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.

Molecular Properties

• Compound Name: (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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
• PubChem CID: 21027501
• Molecular Formula: C35H44FN7O2
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.35
• IUPAC Name: (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4C[C@H](C)N(C#N)[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C35H44FN7O2/c1-21-17-42(18-22(2)43(21)19-37)34(40-31-14-25-13-29(23(31)3)35(25,4)5)39-26-8-10-28-32(15-26)38-20-41(33(28)44)12-11-24-7-9-27(45-6)16-30(24)36/h7-10,15-16,20-23,25,29,31H,11-14,17-18H2,1-6H3,(H,39,40)/t21-,22-,23-,25+,29-,31-/m0/s1
• InChIKey: OKXKLQRURGMYHH-CFRMIZQPSA-N
• XLogP: 5.50
• TPSA: 98.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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?

The IUPAC name of (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 21027501) is (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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.

What is the SMILES notation for (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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?

The canonical SMILES for (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 is COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)N4C[C@H](C)N(C#N)[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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?

The InChIKey is OKXKLQRURGMYHH-CFRMIZQPSA-N. The full InChI is InChI=1S/C35H44FN7O2/c1-21-17-42(18-22(2)43(21)19-37)34(40-31-14-25-13-29(23(31)3)35(25,4)5)39-26-8-10-28-32(15-26)38-20-41(33(28)44)12-11-24-7-9-27(45-6)16-30(24)36/h7-10,15-16,20-23,25,29,31H,11-14,17-18H2,1-6H3,(H,39,40)/t21-,22-,23-,25+,29-,31-/m0/s1.

What are the key properties of (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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?

(3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 has a molecular weight of 613.78 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 is sourced from PubChem (CID 21027501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).