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

C22H30ClN3O3 — CID 91277565

IUPACethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C22H30ClN3O3/c1-2-29-21(28)9-8-17-12-19(23)22(24-14-17)25-18-10-11-26(15-18)20(27)13-16-6-4-3-5-7-16/h8-9,12,14,16,18H,2-7,10-11,13,15H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyDXTLZIYZFMANEC-GOSISDBHSA-N
MW419.95 g/mol
LogP4.29
Rot. Bonds7

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

ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 91277565) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID91277565
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Nameethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1
InChIInChI=1S/C22H30ClN3O3/c1-2-29-21(28)9-8-17-12-19(23)22(24-14-17)25-18-10-11-26(15-18)20(27)13-16-6-4-3-5-7-16/h8-9,12,14,16,18H,2-7,10-11,13,15H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyDXTLZIYZFMANEC-GOSISDBHSA-N
XLogP4.29
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

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
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 86603839
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-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
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-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (CID 91277565) is ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1.
What is the InChIKey of ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is DXTLZIYZFMANEC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-2-29-21(28)9-8-17-12-19(23)22(24-14-17)25-18-10-11-26(15-18)20(27)13-16-6-4-3-5-7-16/h8-9,12,14,16,18H,2-7,10-11,13,15H2,1H3,(H,24,25)/t18-/m1/s1.
What are the key properties of ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 419.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 91277565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).