4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C29H36N6O — CID 164918056

IUPAC4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCCCc1ccc(C(CC)N2CCN(c3nc(=O)n(C)c4ccc(C#N)nc34)[C@@]3(CC3C)C2)cc1
InChIInChI=1S/C29H36N6O/c1-5-7-8-21-9-11-22(12-10-21)24(6-2)34-15-16-35(29(19-34)17-20(29)3)27-26-25(33(4)28(36)32-27)14-13-23(18-30)31-26/h9-14,20,24H,5-8,15-17,19H2,1-4H3/t20?,24?,29-/m0/s1
InChIKeyAZLWDKJXXYAGEE-XPUKALDLSA-N
MW484.65 g/mol
LogP4.59
Rot. Bonds7

About 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 164918056) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
PubChem CID164918056
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
SMILESCCCCc1ccc(C(CC)N2CCN(c3nc(=O)n(C)c4ccc(C#N)nc34)[C@@]3(CC3C)C2)cc1
InChIInChI=1S/C29H36N6O/c1-5-7-8-21-9-11-22(12-10-21)24(6-2)34-15-16-35(29(19-34)17-20(29)3)27-26-25(33(4)28(36)32-27)14-13-23(18-30)31-26/h9-14,20,24H,5-8,15-17,19H2,1-4H3/t20?,24?,29-/m0/s1
InChIKeyAZLWDKJXXYAGEE-XPUKALDLSA-N
XLogP4.59
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 164918056) is 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CCCCc1ccc(C(CC)N2CCN(c3nc(=O)n(C)c4ccc(C#N)nc34)[C@@]3(CC3C)C2)cc1.
What is the InChIKey of 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
The InChIKey is AZLWDKJXXYAGEE-XPUKALDLSA-N. The full InChI is InChI=1S/C29H36N6O/c1-5-7-8-21-9-11-22(12-10-21)24(6-2)34-15-16-35(29(19-34)17-20(29)3)27-26-25(33(4)28(36)32-27)14-13-23(18-30)31-26/h9-14,20,24H,5-8,15-17,19H2,1-4H3/t20?,24?,29-/m0/s1.
What are the key properties of 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?
4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 484.65 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-7-[1-(4-butylphenyl)propyl]-2-methyl-4,7-diazaspiro[2.5]octan-4-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164918056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).