6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H36N4O3 — CID 136676477

IUPAC6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(C1[C@H]2CCCC[C@H]12)N1CCc2nc(C3CCN(C4CCOCC4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H36N4O3/c30-24-20-15-29(25(31)22-18-3-1-2-4-19(18)22)12-7-21(20)26-23(27-24)16-5-10-28(11-6-16)17-8-13-32-14-9-17/h16-19,22H,1-15H2,(H,26,27,30)/t18-,19-/m0/s1
InChIKeyBQVRWDZNERSIJN-OALUTQOASA-N
MW440.59 g/mol
LogP2.45
Rot. Bonds3

About 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136676477) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136676477
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(C1[C@H]2CCCC[C@H]12)N1CCc2nc(C3CCN(C4CCOCC4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C25H36N4O3/c30-24-20-15-29(25(31)22-18-3-1-2-4-19(18)22)12-7-21(20)26-23(27-24)16-5-10-28(11-6-16)17-8-13-32-14-9-17/h16-19,22H,1-15H2,(H,26,27,30)/t18-,19-/m0/s1
InChIKeyBQVRWDZNERSIJN-OALUTQOASA-N
XLogP2.45
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136676470
6-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136676476
2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676486
2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676487
6-(Cyclopentanecarbonyl)-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774698
6-(2-Cyclopentylacetyl)-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774709
2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774732
2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774733
6-(cyclohexanecarbonyl)-2-[(2S)-1-(cyclopropanecarbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774740
6-(cyclohexanecarbonyl)-2-[(2R)-1-(cyclopropanecarbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774741
2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774754
2-[(2R)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774755

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136676477) is 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C1[C@H]2CCCC[C@H]12)N1CCc2nc(C3CCN(C4CCOCC4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BQVRWDZNERSIJN-OALUTQOASA-N. The full InChI is InChI=1S/C25H36N4O3/c30-24-20-15-29(25(31)22-18-3-1-2-4-19(18)22)12-7-21(20)26-23(27-24)16-5-10-28(11-6-16)17-8-13-32-14-9-17/h16-19,22H,1-15H2,(H,26,27,30)/t18-,19-/m0/s1.
What are the key properties of 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 440.59 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-2-[1-(oxan-4-yl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136676477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).