ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate

C22H23Cl2N3O3 — CID 140500617

IUPACethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(NC2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3/c1-2-30-20(28)7-6-15-12-19(24)21(25-14-15)26-18-8-10-27(11-9-18)22(29)16-4-3-5-17(23)13-16/h3-7,12-14,18H,2,8-11H2,1H3,(H,25,26)/b7-6+
InChIKeyDTYOUAIESCPESZ-VOTSOKGWSA-N
MW448.35 g/mol
LogP4.68
Rot. Bonds6

About ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 140500617) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID140500617
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Nameethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(NC2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3/c1-2-30-20(28)7-6-15-12-19(24)21(25-14-15)26-18-8-10-27(11-9-18)22(29)16-4-3-5-17(23)13-16/h3-7,12-14,18H,2,8-11H2,1H3,(H,25,26)/b7-6+
InChIKeyDTYOUAIESCPESZ-VOTSOKGWSA-N
XLogP4.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965253
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636945
(E)-3-[5-chloro-6-[[(3R)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636106
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90728569
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 91277565
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
CID 86603645
(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87638015
(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636579
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 90726235

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate (CID 140500617) is ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(NC2CCN(C(=O)c3cccc(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is DTYOUAIESCPESZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-2-30-20(28)7-6-15-12-19(24)21(25-14-15)26-18-8-10-27(11-9-18)22(29)16-4-3-5-17(23)13-16/h3-7,12-14,18H,2,8-11H2,1H3,(H,25,26)/b7-6+.
What are the key properties of ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 448.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 140500617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).