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4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C31H39N5O — CID 156747945

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CC5(CC(C)C5)C4)C3)c12
InChIInChI=1S/C31H39N5O/c1-21-15-31(16-21)19-36(20-31)29-25-12-14-35(27-11-5-9-23-8-4-7-22(2)28(23)27)17-26(25)32-30(33-29)37-18-24-10-6-13-34(24)3/h4-5,7-9,11,21,24H,6,10,12-20H2,1-3H3/t24-/m0/s1
InChIKeyOBPLMSQZFPRGIZ-DEOSSOPVSA-N
MW497.69 g/mol
LogP5.21
Rot. Bonds5

About 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 156747945) has the molecular formula C31H39N5O and a molecular weight of 497.69 g/mol. Its IUPAC name is 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID156747945
Molecular FormulaC31H39N5O
Molecular Weight497.69 g/mol
Exact Mass497.32
IUPAC Name4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CC5(CC(C)C5)C4)C3)c12
InChIInChI=1S/C31H39N5O/c1-21-15-31(16-21)19-36(20-31)29-25-12-14-35(27-11-5-9-23-8-4-7-22(2)28(23)27)17-26(25)32-30(33-29)37-18-24-10-6-13-34(24)3/h4-5,7-9,11,21,24H,6,10,12-20H2,1-3H3/t24-/m0/s1
InChIKeyOBPLMSQZFPRGIZ-DEOSSOPVSA-N
XLogP5.21
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 156747945) is 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CC5(CC(C)C5)C4)C3)c12.
What is the InChIKey of 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is OBPLMSQZFPRGIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39N5O/c1-21-15-31(16-21)19-36(20-31)29-25-12-14-35(27-11-5-9-23-8-4-7-22(2)28(23)27)17-26(25)32-30(33-29)37-18-24-10-6-13-34(24)3/h4-5,7-9,11,21,24H,6,10,12-20H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 497.69 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 156747945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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