N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide

C17H24N4O2 — CID 139377702

IUPACN-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N1CCC2CN(C)C[C@@H]21
InChIInChI=1S/C17H24N4O2/c1-4-17(22)19-13-7-12(18)16(23-3)8-14(13)21-6-5-11-9-20(2)10-15(11)21/h4,7-8,11,15H,1,5-6,9-10,18H2,2-3H3,(H,19,22)/t11?,15-/m0/s1
InChIKeyXSDSKPIMKZQAJO-MHTVFEQDSA-N
MW316.41 g/mol
LogP1.54
Rot. Bonds4

About N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide

N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377702) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
PubChem CID139377702
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N1CCC2CN(C)C[C@@H]21
InChIInChI=1S/C17H24N4O2/c1-4-17(22)19-13-7-12(18)16(23-3)8-14(13)21-6-5-11-9-20(2)10-15(11)21/h4,7-8,11,15H,1,5-6,9-10,18H2,2-3H3,(H,19,22)/t11?,15-/m0/s1
InChIKeyXSDSKPIMKZQAJO-MHTVFEQDSA-N
XLogP1.54
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
CID 145022818
tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate
CID 159739064
(2Z)-N-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434837
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828
N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine
CID 167619819
1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol
CID 166973261
2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol
CID 147832995
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331971
N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-(4-ethylpiperazin-1-yl)-6-methoxy-1-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]benzene-1,3-diamine
CID 161005798
N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 146561117

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide (CID 139377702) is N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N)c(OC)cc1N1CCC2CN(C)C[C@@H]21.
What is the InChIKey of N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide?
The InChIKey is XSDSKPIMKZQAJO-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-17(22)19-13-7-12(18)16(23-3)8-14(13)21-6-5-11-9-20(2)10-15(11)21/h4,7-8,11,15H,1,5-6,9-10,18H2,2-3H3,(H,19,22)/t11?,15-/m0/s1.
What are the key properties of N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide?
N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide has a molecular weight of 316.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).