(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C29H41N5O3 — CID 133071408

IUPAC(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCc1cc(C)nc(NCCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)n1
InChIInChI=1S/C29H41N5O3/c1-21-19-22(2)32-28(31-21)30-16-12-26(35)34-17-14-29(15-18-34)13-8-7-10-24-9-5-6-11-25(24)37-23(3)27(36)33(4)20-29/h5-6,9,11,19,23H,7-8,10,12-18,20H2,1-4H3,(H,30,31,32)/t23-/m1/s1
InChIKeyMLCHIPSFRSZCIW-HSZRJFAPSA-N
MW507.68 g/mol
LogP4.16
Rot. Bonds4

About (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133071408) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133071408
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC Name(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESCc1cc(C)nc(NCCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)n1
InChIInChI=1S/C29H41N5O3/c1-21-19-22(2)32-28(31-21)30-16-12-26(35)34-17-14-29(15-18-34)13-8-7-10-24-9-5-6-11-25(24)37-23(3)27(36)33(4)20-29/h5-6,9,11,19,23H,7-8,10,12-18,20H2,1-4H3,(H,30,31,32)/t23-/m1/s1
InChIKeyMLCHIPSFRSZCIW-HSZRJFAPSA-N
XLogP4.16
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

(3R)-3,5-dimethyl-1'-propanoylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067986
(3R)-1'-(2-cyclopentylacetyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133067025
(3R)-1'-(1-ethyl-3-phenylpyrazole-5-carbonyl)-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071330
(3R)-1'-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063034
(3R)-3,5-dimethyl-1'-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063035
(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064869
(3R)-3-methyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064870
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
(3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133071289
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071322

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133071408) is (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is Cc1cc(C)nc(NCCC(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)n1.
What is the InChIKey of (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is MLCHIPSFRSZCIW-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-21-19-22(2)32-28(31-21)30-16-12-26(35)34-17-14-29(15-18-34)13-8-7-10-24-9-5-6-11-25(24)37-23(3)27(36)33(4)20-29/h5-6,9,11,19,23H,7-8,10,12-18,20H2,1-4H3,(H,30,31,32)/t23-/m1/s1.
What are the key properties of (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 507.68 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]-3,5-dimethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133071408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).