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

C22H32ClN3O2 — CID 90728569

IUPACethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(NC2CCN(CC3CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C22H32ClN3O2/c1-2-28-21(27)9-8-18-14-20(23)22(24-15-18)25-19-10-12-26(13-11-19)16-17-6-4-3-5-7-17/h8-9,14-15,17,19H,2-7,10-13,16H2,1H3,(H,24,25)
InChIKeyVTZKHSDAMHZJCD-UHFFFAOYSA-N
MW405.97 g/mol
LogP4.77
Rot. Bonds7

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

ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 90728569) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID90728569
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Nameethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(NC2CCN(CC3CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C22H32ClN3O2/c1-2-28-21(27)9-8-18-14-20(23)22(24-15-18)25-19-10-12-26(13-11-19)16-17-6-4-3-5-7-17/h8-9,14-15,17,19H,2-7,10-13,16H2,1H3,(H,24,25)
InChIKeyVTZKHSDAMHZJCD-UHFFFAOYSA-N
XLogP4.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 54.77
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
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500617
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
(E)-3-[5-chloro-6-[[1-(2-methylpropyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637881
3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124857
[5-chloro-6-[[1-(cyclopentylmethyl)piperidin-4-yl]amino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133277623
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68961945
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 86603839
(Z)-3-(3-chloro-4-methylphenyl)-N-[1-(cyclopentylmethyl)piperidin-4-yl]prop-2-enamide
CID 97456591
(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 69349971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate (CID 90728569) is ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1cnc(NC2CCN(CC3CCCCC3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is VTZKHSDAMHZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O2/c1-2-28-21(27)9-8-18-14-20(23)22(24-15-18)25-19-10-12-26(13-11-19)16-17-6-4-3-5-7-17/h8-9,14-15,17,19H,2-7,10-13,16H2,1H3,(H,24,25).
What are the key properties of ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate?
ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 405.97 g/mol, XLogP of 4.77, 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-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 90728569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).