(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

C27H29N5O3 — CID 124960960

IUPAC(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(Nc5ncccn5)c4)CC3)OCC2=O)cc1
InChIInChI=1S/C27H29N5O3/c1-20-7-9-23(10-8-20)32-19-27(35-18-24(32)33)11-3-15-31(16-12-27)25(34)21-5-2-6-22(17-21)30-26-28-13-4-14-29-26/h2,4-10,13-14,17H,3,11-12,15-16,18-19H2,1H3,(H,28,29,30)/t27-/m1/s1
InChIKeyGYDLHJLYUJXDRE-HHHXNRCGSA-N
MW471.56 g/mol
LogP3.96
Rot. Bonds4

About (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 124960960) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID124960960
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(Nc5ncccn5)c4)CC3)OCC2=O)cc1
InChIInChI=1S/C27H29N5O3/c1-20-7-9-23(10-8-20)32-19-27(35-18-24(32)33)11-3-15-31(16-12-27)25(34)21-5-2-6-22(17-21)30-26-28-13-4-14-29-26/h2,4-10,13-14,17H,3,11-12,15-16,18-19H2,1H3,(H,28,29,30)/t27-/m1/s1
InChIKeyGYDLHJLYUJXDRE-HHHXNRCGSA-N
XLogP3.96
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 110151048
4-(3-fluorophenyl)-10-(4-methylbenzoyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986315
(6S)-4-(4-methylphenyl)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 125005968
9-(3-methoxybenzoyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986041
4-(3-fluorophenyl)-9-(4-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985951
4-(3-fluorophenyl)-10-(6-methylpyridine-3-carbonyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986326
4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999610
(6S)-10-(2-anilinobenzoyl)-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129454295
4-(4-fluorophenyl)-9-(5-methylpyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999182
(3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149617
4-(3-fluorophenyl)-10-(1-methylimidazole-2-carbonyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986285
4-(1-methylpyrazol-4-yl)-9-(pyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451125

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 124960960) is (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is Cc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(Nc5ncccn5)c4)CC3)OCC2=O)cc1.
What is the InChIKey of (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is GYDLHJLYUJXDRE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-20-7-9-23(10-8-20)32-19-27(35-18-24(32)33)11-3-15-31(16-12-27)25(34)21-5-2-6-22(17-21)30-26-28-13-4-14-29-26/h2,4-10,13-14,17H,3,11-12,15-16,18-19H2,1H3,(H,28,29,30)/t27-/m1/s1.
What are the key properties of (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
(6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 471.56 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(4-methylphenyl)-10-[3-(pyrimidin-2-ylamino)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 124960960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).