methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate

C20H26N4O4 — CID 177153411

IUPACmethyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C20H26N4O4/c1-3-22-24-13-15-14(8-7-9-16(15)23-10-5-4-6-11-23)19(26)18(24)20(27)21-12-17(25)28-2/h3,7-9,26H,4-6,10-13H2,1-2H3,(H,21,27)/b22-3-
InChIKeyCIGOIWLVJRTISY-XQFZAKLLSA-N
MW386.45 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate

methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177153411) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177153411
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namemethyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C20H26N4O4/c1-3-22-24-13-15-14(8-7-9-16(15)23-10-5-4-6-11-23)19(26)18(24)20(27)21-12-17(25)28-2/h3,7-9,26H,4-6,10-13H2,1-2H3,(H,21,27)/b22-3-
InChIKeyCIGOIWLVJRTISY-XQFZAKLLSA-N
XLogP2.01
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Hydroxy-1-methyl-6-morpholino-2-oxo-1,2-dihydroquinoline-3-carboxamido)acetic acid
CID 59340093
Methyl 2-[(4-hydroxy-1,5-dimethyl-2-oxoquinoline-3-carbonyl)amino]acetate
CID 59340120
methyl (2S)-2-[(4-hydroxy-1,5-dimethyl-2-oxoquinoline-3-carbonyl)amino]propanoate
CID 59340128
Methyl 2-[(4-hydroxy-1,5-dimethyl-2-oxoquinoline-3-carbonyl)amino]propanoate
CID 67387937
but-1-yne;2-[(Z)-ethylideneamino]-8-morpholin-4-yl-4-phenylmethoxy-1H-isoquinoline-3-carboxylic acid
CID 177153281
but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177153334
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid
CID 177153336
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid
CID 177153339
ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153399
acetylene;ethane;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153410
methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate
CID 177153482
but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-phenylpiperidin-1-yl)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177153411) is methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate is C/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is CIGOIWLVJRTISY-XQFZAKLLSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-3-22-24-13-15-14(8-7-9-16(15)23-10-5-4-6-11-23)19(26)18(24)20(27)21-12-17(25)28-2/h3,7-9,26H,4-6,10-13H2,1-2H3,(H,21,27)/b22-3-.
What are the key properties of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 386.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177153411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).