4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane

C35H44N6O3 — CID 178137763

IUPAC4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane
SMILESC=C1C(C2CC2)CC(C=O)N1C(=O)/C(=C\C)NCc1coc(-c2ccccc2)n1.CCC.CNCc1cc2cnccc2[nH]1
InChIInChI=1S/C23H25N3O3.C9H11N3.C3H8/c1-3-21(23(28)26-15(2)20(16-9-10-16)11-19(26)13-27)24-12-18-14-29-22(25-18)17-7-5-4-6-8-17;1-10-6-8-4-7-5-11-3-2-9(7)12-8;1-3-2/h3-8,13-14,16,19-20,24H,2,9-12H2,1H3;2-5,10,12H,6H2,1H3;3H2,1-2H3/b21-3+;;
InChIKeyWIIGFNCODHEAAT-VFXMCFMYSA-N
MW596.78 g/mol
LogP6.37
Rot. Bonds9

About 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane

4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane (PubChem CID 178137763) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane.

Molecular Properties

Compound Name4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane
PubChem CID178137763
Molecular FormulaC35H44N6O3
Molecular Weight596.78 g/mol
Exact Mass596.35
IUPAC Name4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane
SMILESC=C1C(C2CC2)CC(C=O)N1C(=O)/C(=C\C)NCc1coc(-c2ccccc2)n1.CCC.CNCc1cc2cnccc2[nH]1
InChIInChI=1S/C23H25N3O3.C9H11N3.C3H8/c1-3-21(23(28)26-15(2)20(16-9-10-16)11-19(26)13-27)24-12-18-14-29-22(25-18)17-7-5-4-6-8-17;1-10-6-8-4-7-5-11-3-2-9(7)12-8;1-3-2/h3-8,13-14,16,19-20,24H,2,9-12H2,1H3;2-5,10,12H,6H2,1H3;3H2,1-2H3/b21-3+;;
InChIKeyWIIGFNCODHEAAT-VFXMCFMYSA-N
XLogP6.37
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6S)-8-methoxy-4-oxo-3-[(2-phenyl-1,3-oxazol-4-yl)methylamino]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138550
1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine
CID 170963265
2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
CID 175993561
3-methyl-2-azabicyclo[3.1.0]hexane;N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)formamide
CID 170962780
1-[(3-hydroxycyclohexyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507631
4-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43473610
5-[(2-phenyl-1,3-oxazol-4-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 146132693
2-ethyl-5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazole-3-carboxamide
CID 75494256
methyl 2-[(2S)-3-oxo-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]acetate
CID 94797382
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509
[3-[(2-phenyl-1,3-oxazol-4-yl)methylamino]-4-pyridinyl]methanol
CID 84595089
4-[[(2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120961897

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane?
The IUPAC name of 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane (CID 178137763) is 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane.
What is the SMILES notation for 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane?
The canonical SMILES for 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane is C=C1C(C2CC2)CC(C=O)N1C(=O)/C(=C\C)NCc1coc(-c2ccccc2)n1.CCC.CNCc1cc2cnccc2[nH]1.
What is the InChIKey of 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane?
The InChIKey is WIIGFNCODHEAAT-VFXMCFMYSA-N. The full InChI is InChI=1S/C23H25N3O3.C9H11N3.C3H8/c1-3-21(23(28)26-15(2)20(16-9-10-16)11-19(26)13-27)24-12-18-14-29-22(25-18)17-7-5-4-6-8-17;1-10-6-8-4-7-5-11-3-2-9(7)12-8;1-3-2/h3-8,13-14,16,19-20,24H,2,9-12H2,1H3;2-5,10,12H,6H2,1H3;3H2,1-2H3/b21-3+;;.
What are the key properties of 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane?
4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane has a molecular weight of 596.78 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-methylidene-1-[(E)-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]but-2-enoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanamine;propane is sourced from PubChem (CID 178137763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).