N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C37H45N7O3 — CID 162766465

About N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 162766465) has the molecular formula C37H45N7O3 and a molecular weight of 635.81 g/mol. Its IUPAC name is N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 162766465
• Molecular Formula: C37H45N7O3
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.36
• IUPAC Name: N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
• SMILES: CCN1CCC(NC(=O)N2CC3CCC(C2)N3c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cc(O)cc5ccccc45)ccc23)C1
• InChI: InChI=1S/C37H45N7O3/c1-3-42-16-14-26(20-42)38-37(46)43-21-27-11-12-28(22-43)44(27)35-32-13-10-25(33-19-30(45)17-24-7-4-5-9-31(24)33)18-34(32)39-36(40-35)47-23-29-8-6-15-41(29)2/h4-5,7,9-10,13,17-19,26-29,45H,3,6,8,11-12,14-16,20-23H2,1-2H3,(H,38,46)/t26?,27?,28?,29-/m0/s1
• InChIKey: TZKMNVASQFOATK-VMYWCARFSA-N
• XLogP: 5.09
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 162766465) is N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is CCN1CCC(NC(=O)N2CC3CCC(C2)N3c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cc(O)cc5ccccc45)ccc23)C1.

What is the InChIKey of N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is TZKMNVASQFOATK-VMYWCARFSA-N. The full InChI is InChI=1S/C37H45N7O3/c1-3-42-16-14-26(20-42)38-37(46)43-21-27-11-12-28(22-43)44(27)35-32-13-10-25(33-19-30(45)17-24-7-4-5-9-31(24)33)18-34(32)39-36(40-35)47-23-29-8-6-15-41(29)2/h4-5,7,9-10,13,17-19,26-29,45H,3,6,8,11-12,14-16,20-23H2,1-2H3,(H,38,46)/t26?,27?,28?,29-/m0/s1.

What are the key properties of N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?

N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 635.81 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethylpyrrolidin-3-yl)-8-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 162766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).