(5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one

C21H30N4O3 — CID 129001857

IUPAC(5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
SMILESCCn1cc(C2NC(=O)CC[C@H]2NC(C)Cc2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C21H30N4O3/c1-5-25-13-16(12-22-25)21-17(7-9-20(26)24-21)23-14(2)10-15-6-8-18(27-3)19(11-15)28-4/h6,8,11-14,17,21,23H,5,7,9-10H2,1-4H3,(H,24,26)/t14?,17-,21?/m1/s1
InChIKeyHKDHBROCEVVDIY-CXJKMVGQSA-N
MW386.50 g/mol
LogP2.46
Rot. Bonds8

About (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one

(5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one (PubChem CID 129001857) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
PubChem CID129001857
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
SMILESCCn1cc(C2NC(=O)CC[C@H]2NC(C)Cc2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C21H30N4O3/c1-5-25-13-16(12-22-25)21-17(7-9-20(26)24-21)23-14(2)10-15-6-8-18(27-3)19(11-15)28-4/h6,8,11-14,17,21,23H,5,7,9-10H2,1-4H3,(H,24,26)/t14?,17-,21?/m1/s1
InChIKeyHKDHBROCEVVDIY-CXJKMVGQSA-N
XLogP2.46
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,6S)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one
CID 129007198
(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(5-fluoropyrimidin-2-yl)amino]piperidin-2-one
CID 129006867
(5R,6R)-5-amino-6-(1-ethylpyrazol-4-yl)piperidin-2-one
CID 124681117
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 61350604
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 19625859
[2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]cyclopentyl]methanol
CID 103786094
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-methylpiperidin-4-amine
CID 43373330
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510842
(5R,6S)-6-(1-ethylpyrazol-4-yl)-5-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-2-one
CID 129002667
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]pyrrolidin-2-one
CID 60727440
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]oxan-3-amine
CID 63359784

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one (CID 129001857) is (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one is CCn1cc(C2NC(=O)CC[C@H]2NC(C)Cc2ccc(OC)c(OC)c2)cn1.
What is the InChIKey of (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
The InChIKey is HKDHBROCEVVDIY-CXJKMVGQSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-25-13-16(12-22-25)21-17(7-9-20(26)24-21)23-14(2)10-15-6-8-18(27-3)19(11-15)28-4/h6,8,11-14,17,21,23H,5,7,9-10H2,1-4H3,(H,24,26)/t14?,17-,21?/m1/s1.
What are the key properties of (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one has a molecular weight of 386.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-6-(1-ethylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 129001857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).