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

C40H49FN8O3 — CID 59710105

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

(3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710105) has the molecular formula C40H49FN8O3 and a molecular weight of 708.88 g/mol. Its IUPAC name is (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 59710105
• Molecular Formula: C40H49FN8O3
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.39
• IUPAC Name: (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2c(-c3ccc(N(C)C)nc3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(=O)N[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C40H49FN8O3/c1-23-21-48(22-36(50)43-23)39(46-33-17-27-16-31(24(33)2)40(27,3)4)44-28-10-12-30-34(18-28)45-37(26-9-13-35(42-20-26)47(5)6)49(38(30)51)15-14-25-8-11-29(52-7)19-32(25)41/h8-13,18-20,23-24,27,31,33H,14-17,21-22H2,1-7H3,(H,43,50)(H,44,46)/t23-,24-,27-,31+,33-/m0/s1
• InChIKey: XTBOFWULYOAVQZ-QOCPLZLRSA-N
• XLogP: 5.57
• TPSA: 116.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710105) is (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-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-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(-c3ccc(N(C)C)nc3)nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(=O)N[C@@H](C)C4)ccc3c2=O)c(F)c1.

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

The InChIKey is XTBOFWULYOAVQZ-QOCPLZLRSA-N. The full InChI is InChI=1S/C40H49FN8O3/c1-23-21-48(22-36(50)43-23)39(46-33-17-27-16-31(24(33)2)40(27,3)4)44-28-10-12-30-34(18-28)45-37(26-9-13-35(42-20-26)47(5)6)49(38(30)51)15-14-25-8-11-29(52-7)19-32(25)41/h8-13,18-20,23-24,27,31,33H,14-17,21-22H2,1-7H3,(H,43,50)(H,44,46)/t23-,24-,27-,31+,33-/m0/s1.

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

(3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 708.88 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[6-(dimethylamino)-3-pyridinyl]-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).