[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C26H34ClN5O2 — CID 163200268

IUPAC[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H34ClN5O2/c1-17-12-19-14-28-26(29-21-7-10-34-11-8-21)30-24(19)16-32(17)25(33)22-6-9-31(2)15-23(22)18-4-3-5-20(27)13-18/h3-5,13-14,17,21-23H,6-12,15-16H2,1-2H3,(H,28,29,30)/t17-,22+,23-/m1/s1
InChIKeyKWBAIYSDYBCMAA-MQNAVGNWSA-N
MW484.04 g/mol
LogP3.73
Rot. Bonds4

About [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 163200268) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID163200268
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H34ClN5O2/c1-17-12-19-14-28-26(29-21-7-10-34-11-8-21)30-24(19)16-32(17)25(33)22-6-9-31(2)15-23(22)18-4-3-5-20(27)13-18/h3-5,13-14,17,21-23H,6-12,15-16H2,1-2H3,(H,28,29,30)/t17-,22+,23-/m1/s1
InChIKeyKWBAIYSDYBCMAA-MQNAVGNWSA-N
XLogP3.73
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 163200268) is [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is KWBAIYSDYBCMAA-MQNAVGNWSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-17-12-19-14-28-26(29-21-7-10-34-11-8-21)30-24(19)16-32(17)25(33)22-6-9-31(2)15-23(22)18-4-3-5-20(27)13-18/h3-5,13-14,17,21-23H,6-12,15-16H2,1-2H3,(H,28,29,30)/t17-,22+,23-/m1/s1.
What are the key properties of [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 484.04 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3-chlorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 163200268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).