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

C26H35N5O2 — CID 163200218

IUPAC[(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCC3CCOC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H35N5O2/c1-18-12-21-14-28-26(27-13-19-9-11-33-17-19)29-24(21)16-31(18)25(32)22-8-10-30(2)15-23(22)20-6-4-3-5-7-20/h3-7,14,18-19,22-23H,8-13,15-17H2,1-2H3,(H,27,28,29)/t18-,19?,22+,23-/m1/s1
InChIKeyIPTCAPBTKXTALM-JAAAFKCMSA-N
MW449.60 g/mol
LogP2.93
Rot. Bonds5

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

[(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 163200218) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-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-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID163200218
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name[(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCC3CCOC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H35N5O2/c1-18-12-21-14-28-26(27-13-19-9-11-33-17-19)29-24(21)16-31(18)25(32)22-8-10-30(2)15-23(22)20-6-4-3-5-7-20/h3-7,14,18-19,22-23H,8-13,15-17H2,1-2H3,(H,27,28,29)/t18-,19?,22+,23-/m1/s1
InChIKeyIPTCAPBTKXTALM-JAAAFKCMSA-N
XLogP2.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-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-(oxolan-3-ylmethylamino)-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-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 163200218) is [(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-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-(oxolan-3-ylmethylamino)-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-(oxolan-3-ylmethylamino)-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(NCC3CCOC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The InChIKey is IPTCAPBTKXTALM-JAAAFKCMSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-18-12-21-14-28-26(27-13-19-9-11-33-17-19)29-24(21)16-31(18)25(32)22-8-10-30(2)15-23(22)20-6-4-3-5-7-20/h3-7,14,18-19,22-23H,8-13,15-17H2,1-2H3,(H,27,28,29)/t18-,19?,22+,23-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
[(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-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 449.60 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-(oxolan-3-ylmethylamino)-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 163200218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).