2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one

C37H53N5O2 — CID 163494098

About 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one

2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one (PubChem CID 163494098) has the molecular formula C37H53N5O2 and a molecular weight of 599.86 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one
• PubChem CID: 163494098
• Molecular Formula: C37H53N5O2
• Molecular Weight: 599.86 g/mol
• Exact Mass: 599.42
• IUPAC Name: 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one
• SMILES: CCC[C@@H](c1nc2ccc(NCC[C@]3(c4ccccn4)CCOC4(CCCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1
• InChI: InChI=1S/C37H53N5O2/c1-5-11-32(41-24-27(3)22-28(4)25-41)34-40-31-14-13-29(23-30(31)35(43)42(34)6-2)38-20-17-36(33-12-7-10-19-39-33)18-21-44-37(26-36)15-8-9-16-37/h7,10,12-14,19,23,27-28,32,38H,5-6,8-9,11,15-18,20-22,24-26H2,1-4H3/t27-,28+,32-,36-/m0/s1
• InChIKey: LZSZVPVANYOQQL-SGLSTRGLSA-N
• XLogP: 7.49
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.86
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one (CID 163494098) is 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one is CCC[C@@H](c1nc2ccc(NCC[C@]3(c4ccccn4)CCOC4(CCCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1.

What is the InChIKey of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one?

The InChIKey is LZSZVPVANYOQQL-SGLSTRGLSA-N. The full InChI is InChI=1S/C37H53N5O2/c1-5-11-32(41-24-27(3)22-28(4)25-41)34-40-31-14-13-29(23-30(31)35(43)42(34)6-2)38-20-17-36(33-12-7-10-19-39-33)18-21-44-37(26-36)15-8-9-16-37/h7,10,12-14,19,23,27-28,32,38H,5-6,8-9,11,15-18,20-22,24-26H2,1-4H3/t27-,28+,32-,36-/m0/s1.

What are the key properties of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one?

2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one has a molecular weight of 599.86 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one is sourced from PubChem (CID 163494098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).