tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate

C35H44FN5O4 — CID 165142094

About tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate

tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate (PubChem CID 165142094) has the molecular formula C35H44FN5O4 and a molecular weight of 617.77 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate
• PubChem CID: 165142094
• Molecular Formula: C35H44FN5O4
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.34
• IUPAC Name: tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)N2CCC(Cn3cnc4ccc(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C35H44FN5O4/c1-34(2,3)45-32(43)38-27-14-18-41(30(20-27)24-9-5-4-6-10-24)33(44)39-17-13-25(35(22-39)15-7-8-16-35)21-40-23-37-29-12-11-26(36)19-28(29)31(40)42/h4-6,9-12,19,23,25,27,30H,7-8,13-18,20-22H2,1-3H3,(H,38,43)/t25?,27-,30+/m1/s1
• InChIKey: JVFBXGMZEVBQBS-CXEXLYEBSA-N
• XLogP: 6.27
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate (CID 165142094) is tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)N2CCC(Cn3cnc4ccc(F)cc4c3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.

What is the InChIKey of tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate?

The InChIKey is JVFBXGMZEVBQBS-CXEXLYEBSA-N. The full InChI is InChI=1S/C35H44FN5O4/c1-34(2,3)45-32(43)38-27-14-18-41(30(20-27)24-9-5-4-6-10-24)33(44)39-17-13-25(35(22-39)15-7-8-16-35)21-40-23-37-29-12-11-26(36)19-28(29)31(40)42/h4-6,9-12,19,23,25,27,30H,7-8,13-18,20-22H2,1-3H3,(H,38,43)/t25?,27-,30+/m1/s1.

What are the key properties of tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate?

tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate has a molecular weight of 617.77 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,4R)-1-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]carbamate is sourced from PubChem (CID 165142094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).