7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen

C26H34N6O3 — CID 178115277

IUPAC7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen
SMILES[H]/N=C/C=C(/Oc1ccn2c(C(=O)NC)c(C)cc2c1)c1[nH]cc(C(=O)N2CCC[C@@H]2CNC)c1C.[H][H]
InChIInChI=1S/C26H32N6O3.H2/c1-16-12-19-13-20(8-11-31(19)24(16)25(33)29-4)35-22(7-9-27)23-17(2)21(15-30-23)26(34)32-10-5-6-18(32)14-28-3;/h7-9,11-13,15,18,27-28,30H,5-6,10,14H2,1-4H3,(H,29,33);1H/b22-7+,27-9+;/t18-;/m1./s1
InChIKeyCMUIJAUWJGQNJJ-LXZRTRPGSA-N
MW478.60 g/mol
LogP3.38
Rot. Bonds8

About 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen

7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen (PubChem CID 178115277) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen
PubChem CID178115277
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen
SMILES[H]/N=C/C=C(/Oc1ccn2c(C(=O)NC)c(C)cc2c1)c1[nH]cc(C(=O)N2CCC[C@@H]2CNC)c1C.[H][H]
InChIInChI=1S/C26H32N6O3.H2/c1-16-12-19-13-20(8-11-31(19)24(16)25(33)29-4)35-22(7-9-27)23-17(2)21(15-30-23)26(34)32-10-5-6-18(32)14-28-3;/h7-9,11-13,15,18,27-28,30H,5-6,10,14H2,1-4H3,(H,29,33);1H/b22-7+,27-9+;/t18-;/m1./s1
InChIKeyCMUIJAUWJGQNJJ-LXZRTRPGSA-N
XLogP3.38
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178115241
1H-indol-3-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316389
(3-methoxy-4-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484301
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
(1,5-dimethylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484841
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651021
8-methyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119649095
(6-methoxy-2H-chromen-3-yl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124684607
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen?
The IUPAC name of 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen (CID 178115277) is 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen is [H]/N=C/C=C(/Oc1ccn2c(C(=O)NC)c(C)cc2c1)c1[nH]cc(C(=O)N2CCC[C@@H]2CNC)c1C.[H][H].
What is the InChIKey of 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen?
The InChIKey is CMUIJAUWJGQNJJ-LXZRTRPGSA-N. The full InChI is InChI=1S/C26H32N6O3.H2/c1-16-12-19-13-20(8-11-31(19)24(16)25(33)29-4)35-22(7-9-27)23-17(2)21(15-30-23)26(34)32-10-5-6-18(32)14-28-3;/h7-9,11-13,15,18,27-28,30H,5-6,10,14H2,1-4H3,(H,29,33);1H/b22-7+,27-9+;/t18-;/m1./s1.
What are the key properties of 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen?
7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen has a molecular weight of 478.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 178115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).