[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

C27H34N6O — CID 163219554

IUPAC[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@H]1Cc2cnc(NCc3ccn(C)n3)cc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H34N6O/c1-19-13-21-15-28-26(29-16-23-9-12-32(3)30-23)14-22(21)17-33(19)27(34)24-10-11-31(2)18-25(24)20-7-5-4-6-8-20/h4-9,12,14-15,19,24-25H,10-11,13,16-18H2,1-3H3,(H,28,29)/t19-,24-,25+/m0/s1
InChIKeyQMLOFMRHHZKJCO-PNTFMKQHSA-N
MW458.61 g/mol
LogP3.44
Rot. Bonds5

About [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 163219554) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID163219554
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@H]1Cc2cnc(NCc3ccn(C)n3)cc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H34N6O/c1-19-13-21-15-28-26(29-16-23-9-12-32(3)30-23)14-22(21)17-33(19)27(34)24-10-11-31(2)18-25(24)20-7-5-4-6-8-20/h4-9,12,14-15,19,24-25H,10-11,13,16-18H2,1-3H3,(H,28,29)/t19-,24-,25+/m0/s1
InChIKeyQMLOFMRHHZKJCO-PNTFMKQHSA-N
XLogP3.44
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[(6R)-6-methyl-2-[(1-methylpyrazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-[3-(trifluoromethoxy)phenyl]piperidin-4-yl]methanone
CID 171400759
[(6R)-6-methyl-2-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200232
[(6R)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200246
[(6R)-2-[(1,3-dimethylpyrazol-4-yl)amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 171400773
[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-3-phenyl-1-(trideuteriomethyl)piperidin-4-yl]methanone
CID 171400775
[(6R)-2-[(1,5-dimethylpyrazol-4-yl)amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163219589
[(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
[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methanone
CID 163200321
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
1-methyl-3-phenylpiperidin-4-ol;hydrochloride
CID 70615066
(1-methylpyrazol-3-yl)-(2-phenylcyclopropyl)methanone
CID 116517051
(1-methyl-4-phenylpyrrolidin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 166828290

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 163219554) is [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is C[C@H]1Cc2cnc(NCc3ccn(C)n3)cc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The InChIKey is QMLOFMRHHZKJCO-PNTFMKQHSA-N. The full InChI is InChI=1S/C27H34N6O/c1-19-13-21-15-28-26(29-16-23-9-12-32(3)30-23)14-22(21)17-33(19)27(34)24-10-11-31(2)18-25(24)20-7-5-4-6-8-20/h4-9,12,14-15,19,24-25H,10-11,13,16-18H2,1-3H3,(H,28,29)/t19-,24-,25+/m0/s1.
What are the key properties of [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
[(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone has a molecular weight of 458.61 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-7-[(1-methylpyrazol-3-yl)methylamino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is sourced from PubChem (CID 163219554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).