7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane

C30H36N4O — CID 176626222

IUPAC7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccc(C(C)(C)c2ccc(N3CCc4cnc(N5CCC6(CCOC6)C5)nc4C3)cc2)cc1
InChIInChI=1S/C30H36N4O/c1-22-4-6-24(7-5-22)29(2,3)25-8-10-26(11-9-25)33-15-12-23-18-31-28(32-27(23)19-33)34-16-13-30(20-34)14-17-35-21-30/h4-11,18H,12-17,19-21H2,1-3H3
InChIKeyZGBKFIWTIWAMLG-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.29
Rot. Bonds4

About 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane

7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane (PubChem CID 176626222) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane
PubChem CID176626222
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccc(C(C)(C)c2ccc(N3CCc4cnc(N5CCC6(CCOC6)C5)nc4C3)cc2)cc1
InChIInChI=1S/C30H36N4O/c1-22-4-6-24(7-5-22)29(2,3)25-8-10-26(11-9-25)33-15-12-23-18-31-28(32-27(23)19-33)34-16-13-30(20-34)14-17-35-21-30/h4-11,18H,12-17,19-21H2,1-3H3
InChIKeyZGBKFIWTIWAMLG-UHFFFAOYSA-N
XLogP5.29
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane (CID 176626222) is 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane is Cc1ccc(C(C)(C)c2ccc(N3CCc4cnc(N5CCC6(CCOC6)C5)nc4C3)cc2)cc1.
What is the InChIKey of 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane?
The InChIKey is ZGBKFIWTIWAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O/c1-22-4-6-24(7-5-22)29(2,3)25-8-10-26(11-9-25)33-15-12-23-18-31-28(32-27(23)19-33)34-16-13-30(20-34)14-17-35-21-30/h4-11,18H,12-17,19-21H2,1-3H3.
What are the key properties of 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane?
7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane has a molecular weight of 468.65 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 176626222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).