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

C33H42FN5O3 — CID 69206636

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

(2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide (PubChem CID 69206636) has the molecular formula C33H42FN5O3 and a molecular weight of 575.73 g/mol. Its IUPAC name is (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide
• PubChem CID: 69206636
• Molecular Formula: C33H42FN5O3
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.33
• IUPAC Name: (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide
• SMILES: COc1cccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCC[C@H]4CO)ccc3c2=O)c1F
• InChI: InChI=1S/C33H42FN5O3/c1-20-26-15-22(33(26,2)3)16-27(20)37-32(39-13-6-8-24(39)18-40)36-23-10-11-25-28(17-23)35-19-38(31(25)41)14-12-21-7-5-9-29(42-4)30(21)34/h5,7,9-11,17,19-20,22,24,26-27,40H,6,8,12-16,18H2,1-4H3,(H,36,37)/t20-,22-,24-,26+,27-/m0/s1
• InChIKey: JBPGCRRRZTWWQP-BTRIMWTQSA-N
• XLogP: 5.08
• TPSA: 91.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	5.08
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 (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide?

The IUPAC name of (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide (CID 69206636) is (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide is COc1cccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCC[C@H]4CO)ccc3c2=O)c1F.

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

The InChIKey is JBPGCRRRZTWWQP-BTRIMWTQSA-N. The full InChI is InChI=1S/C33H42FN5O3/c1-20-26-15-22(33(26,2)3)16-27(20)37-32(39-13-6-8-24(39)18-40)36-23-10-11-25-28(17-23)35-19-38(31(25)41)14-12-21-7-5-9-29(42-4)30(21)34/h5,7,9-11,17,19-20,22,24,26-27,40H,6,8,12-16,18H2,1-4H3,(H,36,37)/t20-,22-,24-,26+,27-/m0/s1.

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

(2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide has a molecular weight of 575.73 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 69206636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).