(E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C26H31ClN6O3 — CID 162381260

IUPAC(E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC/N=C(N)/C(C(N)=O)=C(\N)C#Cc1cc2ncc(C)cc2cc1Cl.C=CC(=O)N1CCCC1COC
InChIInChI=1S/C17H16ClN5O.C9H15NO2/c1-9-5-11-6-12(18)10(7-14(11)23-8-9)3-4-13(19)15(17(21)24)16(20)22-2;1-3-9(11)10-6-4-5-8(10)7-12-2/h5-8H,19H2,1-2H3,(H2,20,22)(H2,21,24);3,8H,1,4-7H2,2H3/b15-13+;
InChIKeyRIOJHSPODBBRAY-GVYCEHEKSA-N
MW511.03 g/mol
LogP2.04
Rot. Bonds5

About (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381260) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381260
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name(E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC/N=C(N)/C(C(N)=O)=C(\N)C#Cc1cc2ncc(C)cc2cc1Cl.C=CC(=O)N1CCCC1COC
InChIInChI=1S/C17H16ClN5O.C9H15NO2/c1-9-5-11-6-12(18)10(7-14(11)23-8-9)3-4-13(19)15(17(21)24)16(20)22-2;1-3-9(11)10-6-4-5-8(10)7-12-2/h5-8H,19H2,1-2H3,(H2,20,22)(H2,21,24);3,8H,1,4-7H2,2H3/b15-13+;
InChIKeyRIOJHSPODBBRAY-GVYCEHEKSA-N
XLogP2.04
TPSA149.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 168927840
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
5-[2-[3-(difluoromethyl)-6-fluoroquinolin-7-yl]ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380648
CID 162380655
CID 162380655
1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 136572486
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 168927920
(7-chlorothieno[3,2-b]pyridin-2-yl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 22143587
5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 168927629
1-[(2R)-4-[4-amino-3-[2-[6-chloro-1-(difluoromethyl)-2-methylbenzimidazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170388672
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
N-(1-methoxypropan-2-yl)-2-[(1-prop-2-enoylpyrrolidin-2-yl)methoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 137370958

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381260) is (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C/N=C(N)/C(C(N)=O)=C(\N)C#Cc1cc2ncc(C)cc2cc1Cl.C=CC(=O)N1CCCC1COC.
What is the InChIKey of (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RIOJHSPODBBRAY-GVYCEHEKSA-N. The full InChI is InChI=1S/C17H16ClN5O.C9H15NO2/c1-9-5-11-6-12(18)10(7-14(11)23-8-9)3-4-13(19)15(17(21)24)16(20)22-2;1-3-9(11)10-6-4-5-8(10)7-12-2/h5-8H,19H2,1-2H3,(H2,20,22)(H2,21,24);3,8H,1,4-7H2,2H3/b15-13+;.
What are the key properties of (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 511.03 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-5-(6-chloro-3-methylquinolin-7-yl)-2-(N'-methylcarbamimidoyl)pent-2-en-4-ynamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).