(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one

C19H26N4O3 — CID 129002540

IUPAC(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCOCCOc1cccc(CN[C@@H]2CCC(=O)NC2c2cnn(C)c2)c1
InChIInChI=1S/C19H26N4O3/c1-23-13-15(12-21-23)19-17(6-7-18(24)22-19)20-11-14-4-3-5-16(10-14)26-9-8-25-2/h3-5,10,12-13,17,19-20H,6-9,11H2,1-2H3,(H,22,24)/t17-,19?/m1/s1
InChIKeyPLDNJYTXBMVBBH-DUSLRRAJSA-N
MW358.44 g/mol
LogP1.55
Rot. Bonds8

About (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one

(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 129002540) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID129002540
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCOCCOc1cccc(CN[C@@H]2CCC(=O)NC2c2cnn(C)c2)c1
InChIInChI=1S/C19H26N4O3/c1-23-13-15(12-21-23)19-17(6-7-18(24)22-19)20-11-14-4-3-5-16(10-14)26-9-8-25-2/h3-5,10,12-13,17,19-20H,6-9,11H2,1-2H3,(H,22,24)/t17-,19?/m1/s1
InChIKeyPLDNJYTXBMVBBH-DUSLRRAJSA-N
XLogP1.55
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129005833
(5R,6S)-5-[(3-bromo-4-chlorophenyl)methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 154797040
(5R,6S)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129007087
(5R,6S)-6-(1-methylpyrazol-4-yl)-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]piperidin-2-one
CID 128997201
(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001325
N-methyl-1-[3-[2-(1-methylpyrazol-4-yl)oxyethoxy]phenyl]methanamine
CID 116793642
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093572
(1S,2R,6R,7S,8R)-N-[[3-(2-methoxyethoxy)phenyl]methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 15523776
(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129474825
(5R,6S)-5-[(4-methoxypyrimidin-2-yl)amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 129006946
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (CID 129002540) is (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is COCCOc1cccc(CN[C@@H]2CCC(=O)NC2c2cnn(C)c2)c1.
What is the InChIKey of (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is PLDNJYTXBMVBBH-DUSLRRAJSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-23-13-15(12-21-23)19-17(6-7-18(24)22-19)20-11-14-4-3-5-16(10-14)26-9-8-25-2/h3-5,10,12-13,17,19-20H,6-9,11H2,1-2H3,(H,22,24)/t17-,19?/m1/s1.
What are the key properties of (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 358.44 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[[3-(2-methoxyethoxy)phenyl]methylamino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 129002540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).