[(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

C30H41N5O2 — CID 171400708

IUPAC[(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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(CCCC4)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C30H41N5O2/c1-21-16-23-18-31-29(32-24-11-15-37-30(17-24)12-6-7-13-30)33-27(23)20-35(21)28(36)25-10-14-34(2)19-26(25)22-8-4-3-5-9-22/h3-5,8-9,18,21,24-26H,6-7,10-17,19-20H2,1-2H3,(H,31,32,33)/t21-,24+,25+,26-/m1/s1
InChIKeyJOJFPQFJAUVCMW-CBRSEMLDSA-N
MW503.69 g/mol
LogP4.39
Rot. Bonds4

About [(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 171400708) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is [(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID171400708
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name[(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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(CCCC4)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C30H41N5O2/c1-21-16-23-18-31-29(32-24-11-15-37-30(17-24)12-6-7-13-30)33-27(23)20-35(21)28(36)25-10-14-34(2)19-26(25)22-8-4-3-5-9-22/h3-5,8-9,18,21,24-26H,6-7,10-17,19-20H2,1-2H3,(H,31,32,33)/t21-,24+,25+,26-/m1/s1
InChIKeyJOJFPQFJAUVCMW-CBRSEMLDSA-N
XLogP4.39
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 171400708) is [(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-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(CCCC4)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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 JOJFPQFJAUVCMW-CBRSEMLDSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-21-16-23-18-31-29(32-24-11-15-37-30(17-24)12-6-7-13-30)33-27(23)20-35(21)28(36)25-10-14-34(2)19-26(25)22-8-4-3-5-9-22/h3-5,8-9,18,21,24-26H,6-7,10-17,19-20H2,1-2H3,(H,31,32,33)/t21-,24+,25+,26-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-[[(9S)-6-oxaspiro[4.5]decan-9-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-[[(9S)-6-oxaspiro[4.5]decan-9-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 503.69 g/mol, XLogP of 4.39, 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-[[(9S)-6-oxaspiro[4.5]decan-9-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 171400708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).