ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate

C21H28ClN3O3 — CID 86603739

IUPACethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C21H28ClN3O3/c1-2-28-19(26)9-8-15-12-18(22)20(23-13-15)24-17-10-11-25(14-17)21(27)16-6-4-3-5-7-16/h8-9,12-13,16-17H,2-7,10-11,14H2,1H3,(H,23,24)/b9-8+/t17-/m1/s1
InChIKeyQTHGWVWEWXJBCI-KBOKABMXSA-N
MW405.93 g/mol
LogP3.90
Rot. Bonds6

About ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 86603739) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID86603739
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nameethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C21H28ClN3O3/c1-2-28-19(26)9-8-15-12-18(22)20(23-13-15)24-17-10-11-25(14-17)21(27)16-6-4-3-5-7-16/h8-9,12-13,16-17H,2-7,10-11,14H2,1H3,(H,23,24)/b9-8+/t17-/m1/s1
InChIKeyQTHGWVWEWXJBCI-KBOKABMXSA-N
XLogP3.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 91277565
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90728569
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90766298
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173124902
ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
CID 91291914
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500617
3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91510828
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 86603839
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (CID 86603739) is ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is QTHGWVWEWXJBCI-KBOKABMXSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-2-28-19(26)9-8-15-12-18(22)20(23-13-15)24-17-10-11-25(14-17)21(27)16-6-4-3-5-7-16/h8-9,12-13,16-17H,2-7,10-11,14H2,1H3,(H,23,24)/b9-8+/t17-/m1/s1.
What are the key properties of ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 405.93 g/mol, XLogP of 3.90, 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-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 86603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).