2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one

C60H94N10O4 — CID 163587669

IUPAC2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(N3C[C@H](C)OC4(CCNCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1.CCC[C@H](c1nc2ccc(N3C[C@H](C)OC4(CCNCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/2C30H47N5O2/c2*1-6-8-27(33-17-21(3)15-22(4)18-33)28-32-26-10-9-24(16-25(26)29(36)35(28)7-2)34-19-23(5)37-30(20-34)11-13-31-14-12-30/h2*9-10,16,21-23,27,31H,6-8,11-15,17-20H2,1-5H3/t21-,22+,23-,27+;21-,22+,23-,27-/m00/s1
InChIKeyGMVQDGFDLAMNPS-OYGIBSNCSA-N
MW1019.48 g/mol
LogP9.17
Rot. Bonds12

About 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one

2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one (PubChem CID 163587669) has the molecular formula C60H94N10O4 and a molecular weight of 1019.48 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one
PubChem CID163587669
Molecular FormulaC60H94N10O4
Molecular Weight1019.48 g/mol
Exact Mass1018.75
IUPAC Name2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(N3C[C@H](C)OC4(CCNCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1.CCC[C@H](c1nc2ccc(N3C[C@H](C)OC4(CCNCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/2C30H47N5O2/c2*1-6-8-27(33-17-21(3)15-22(4)18-33)28-32-26-10-9-24(16-25(26)29(36)35(28)7-2)34-19-23(5)37-30(20-34)11-13-31-14-12-30/h2*9-10,16,21-23,27,31H,6-8,11-15,17-20H2,1-5H3/t21-,22+,23-,27+;21-,22+,23-,27-/m00/s1
InChIKeyGMVQDGFDLAMNPS-OYGIBSNCSA-N
XLogP9.17
TPSA125.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.48
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
CID 163446105
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
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
6,7-dichloro-3-ethyl-2-[1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 156783752
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
CID 163745445
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 148687813

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one (CID 163587669) is 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one is CCC[C@@H](c1nc2ccc(N3C[C@H](C)OC4(CCNCC4)C3)cc2c(=O)n1CC)N1C[C@H](C)C[C@H](C)C1.CCC[C@H](c1nc2ccc(N3C[C@H](C)OC4(CCNCC4)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-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one?
The InChIKey is GMVQDGFDLAMNPS-OYGIBSNCSA-N. The full InChI is InChI=1S/2C30H47N5O2/c2*1-6-8-27(33-17-21(3)15-22(4)18-33)28-32-26-10-9-24(16-25(26)29(36)35(28)7-2)34-19-23(5)37-30(20-34)11-13-31-14-12-30/h2*9-10,16,21-23,27,31H,6-8,11-15,17-20H2,1-5H3/t21-,22+,23-,27+;21-,22+,23-,27-/m00/s1.
What are the key properties of 2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one?
2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one has a molecular weight of 1019.48 g/mol, XLogP of 9.17, 12 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one is sourced from PubChem (CID 163587669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).