4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen

C27H40N4O4S — CID 158740233

About 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen

4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen (PubChem CID 158740233) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen
• PubChem CID: 158740233
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen
• SMILES: CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC12CCOCC2.[H][H]
• InChI: InChI=1S/C27H38N4O4S.H2/c1-19(2)7-14-31-25(33)23(36-27(31)10-15-35-16-11-27)17-24(32)29-12-8-21(9-13-29)30-18-20-5-3-4-6-22(20)28-26(30)34;/h3-6,19,21,23H,7-18H2,1-2H3,(H,28,34);1H
• InChIKey: IMEVTQPYLHCEQJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

The IUPAC name of 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen (CID 158740233) is 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen.

What is the SMILES notation for 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

The canonical SMILES for 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen is CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC12CCOCC2.[H][H].

What is the InChIKey of 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

The InChIKey is IMEVTQPYLHCEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S.H2/c1-19(2)7-14-31-25(33)23(36-27(31)10-15-35-16-11-27)17-24(32)29-12-8-21(9-13-29)30-18-20-5-3-4-6-22(20)28-26(30)34;/h3-6,19,21,23H,7-18H2,1-2H3,(H,28,34);1H.

What are the key properties of 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen has a molecular weight of 516.71 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbutyl)-2-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-8-oxa-1-thia-4-azaspiro[4.5]decan-3-one;molecular hydrogen is sourced from PubChem (CID 158740233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).