1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C23H26N4O2 — CID 138574645

IUPAC1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(C)nc(C(N)O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C23H26N4O2/c1-5-18(28)27-10-9-16-15(11-27)7-6-8-17(16)20-14(4)26-22(23(24)29)21-19(20)12(2)13(3)25-21/h5-8,23,25,29H,1,9-11,24H2,2-4H3
InChIKeyBZRIRROLNZIMLH-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.18
Rot. Bonds3

About 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 138574645) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID138574645
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(cccc2-c2c(C)nc(C(N)O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C23H26N4O2/c1-5-18(28)27-10-9-16-15(11-27)7-6-8-17(16)20-14(4)26-22(23(24)29)21-19(20)12(2)13(3)25-21/h5-8,23,25,29H,1,9-11,24H2,2-4H3
InChIKeyBZRIRROLNZIMLH-UHFFFAOYSA-N
XLogP3.18
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[7-[amino(hydroxy)methyl]-5-fluoro-2,3-dimethyl-1H-indol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138742339
5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
CID 121294159
4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide
CID 121300351
1-[5-(8-fluoro-1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 175838761
3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
CID 130362836
2-[8-(2-amino-2-oxoethyl)-6-fluoro-5-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-9H-carbazol-2-yl]-N,N-dimethylacetamide
CID 153324832
3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide
CID 170002436
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914
5-fluoro-2,3-dimethyl-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzothiazin-8-yl)-1H-indole-7-carboxamide
CID 121294063
5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid
CID 175764617

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 138574645) is 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(cccc2-c2c(C)nc(C(N)O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is BZRIRROLNZIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-5-18(28)27-10-9-16-15(11-27)7-6-8-17(16)20-14(4)26-22(23(24)29)21-19(20)12(2)13(3)25-21/h5-8,23,25,29H,1,9-11,24H2,2-4H3.
What are the key properties of 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 390.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-[amino(hydroxy)methyl]-2,3,5-trimethyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 138574645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).