ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate

C27H33N5O5 — CID 68950285

IUPACethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCOc2ccc(NC(=O)C=Cc3n[nH]c4ccccc34)cc2OC)CC1
InChIInChI=1S/C27H33N5O5/c1-3-36-27(34)32-15-12-19(13-16-32)28-14-17-37-24-10-8-20(18-25(24)35-2)29-26(33)11-9-23-21-6-4-5-7-22(21)30-31-23/h4-11,18-19,28H,3,12-17H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyCKXNSRXGWGIMBK-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.81
Rot. Bonds10

About ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate

ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate (PubChem CID 68950285) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate
PubChem CID68950285
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Nameethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCOc2ccc(NC(=O)C=Cc3n[nH]c4ccccc34)cc2OC)CC1
InChIInChI=1S/C27H33N5O5/c1-3-36-27(34)32-15-12-19(13-16-32)28-14-17-37-24-10-8-20(18-25(24)35-2)29-26(33)11-9-23-21-6-4-5-7-22(21)30-31-23/h4-11,18-19,28H,3,12-17H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyCKXNSRXGWGIMBK-UHFFFAOYSA-N
XLogP3.81
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(1H-indazol-3-yl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 11304749
3-(1H-indazol-3-yl)-N-[3-methoxy-4-[2-[methyl(propyl)amino]ethoxy]phenyl]prop-2-enamide
CID 68954689
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003652
ethyl 4-(1H-indazole-3-carbonylamino)piperidine-1-carboxylate
CID 42477818
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 25010852
ethyl 4-[4-[(4-hexoxy-3-methoxybenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611540
N-(1,3-benzothiazol-6-yl)-3-(1H-indazol-3-yl)prop-2-enamide
CID 69239970
ethyl 4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]piperidine-1-carboxylate
CID 46798927
ethyl 4-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109025237
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate (CID 68950285) is ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCCOc2ccc(NC(=O)C=Cc3n[nH]c4ccccc34)cc2OC)CC1.
What is the InChIKey of ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate?
The InChIKey is CKXNSRXGWGIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-3-36-27(34)32-15-12-19(13-16-32)28-14-17-37-24-10-8-20(18-25(24)35-2)29-26(33)11-9-23-21-6-4-5-7-22(21)30-31-23/h4-11,18-19,28H,3,12-17H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate?
ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[3-(1H-indazol-3-yl)prop-2-enoylamino]-2-methoxyphenoxy]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 68950285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).