[(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

C29H39N5O2 — CID 163200196

IUPAC[(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(N[C@@H]3CCOC4(CCC4)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H39N5O2/c1-20-15-22-17-30-28(31-23-10-14-36-29(16-23)11-6-12-29)32-26(22)19-34(20)27(35)24-9-13-33(2)18-25(24)21-7-4-3-5-8-21/h3-5,7-8,17,20,23-25H,6,9-16,18-19H2,1-2H3,(H,30,31,32)/t20-,23-,24+,25-/m1/s1
InChIKeyKMJBCYBYLXHVMU-ZBCONREDSA-N
MW489.66 g/mol
LogP4.00
Rot. Bonds4

About [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

[(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 163200196) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID163200196
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name[(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(N[C@@H]3CCOC4(CCC4)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C29H39N5O2/c1-20-15-22-17-30-28(31-23-10-14-36-29(16-23)11-6-12-29)32-26(22)19-34(20)27(35)24-9-13-33(2)18-25(24)21-7-4-3-5-8-21/h3-5,7-8,17,20,23-25H,6,9-16,18-19H2,1-2H3,(H,30,31,32)/t20-,23-,24+,25-/m1/s1
InChIKeyKMJBCYBYLXHVMU-ZBCONREDSA-N
XLogP4.00
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The IUPAC name of [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 163200196) is [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The canonical SMILES for [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is C[C@@H]1Cc2cnc(N[C@@H]3CCOC4(CCC4)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The InChIKey is KMJBCYBYLXHVMU-ZBCONREDSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20-15-22-17-30-28(31-23-10-14-36-29(16-23)11-6-12-29)32-26(22)19-34(20)27(35)24-9-13-33(2)18-25(24)21-7-4-3-5-8-21/h3-5,7-8,17,20,23-25H,6,9-16,18-19H2,1-2H3,(H,30,31,32)/t20-,23-,24+,25-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
[(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-[[(8R)-5-oxaspiro[3.5]nonan-8-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is sourced from PubChem (CID 163200196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).