7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate

C36H49N5O4 — CID 158500976

IUPAC7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate
SMILESCC(C)(C)C1CCc2nc3c(C(=O)NCCO)c[nH]c3cc2C1.CCOC(=O)c1c[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3
InChIInChI=1S/C18H25N3O2.C18H24N2O2/c1-18(2,3)12-4-5-14-11(8-12)9-15-16(21-14)13(10-20-15)17(23)19-6-7-22;1-5-22-17(21)13-10-19-15-9-11-8-12(18(2,3)4)6-7-14(11)20-16(13)15/h9-10,12,20,22H,4-8H2,1-3H3,(H,19,23);9-10,12,19H,5-8H2,1-4H3
InChIKeyHJWSCMCSOGJKEF-UHFFFAOYSA-N
MW615.82 g/mol
LogP6.33
Rot. Bonds5

About 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate

7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate (PubChem CID 158500976) has the molecular formula C36H49N5O4 and a molecular weight of 615.82 g/mol. Its IUPAC name is 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate.

Molecular Properties

Compound Name7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate
PubChem CID158500976
Molecular FormulaC36H49N5O4
Molecular Weight615.82 g/mol
Exact Mass615.38
IUPAC Name7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate
SMILESCC(C)(C)C1CCc2nc3c(C(=O)NCCO)c[nH]c3cc2C1.CCOC(=O)c1c[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3
InChIInChI=1S/C18H25N3O2.C18H24N2O2/c1-18(2,3)12-4-5-14-11(8-12)9-15-16(21-14)13(10-20-15)17(23)19-6-7-22;1-5-22-17(21)13-10-19-15-9-11-8-12(18(2,3)4)6-7-14(11)20-16(13)15/h9-10,12,20,22H,4-8H2,1-3H3,(H,19,23);9-10,12,19H,5-8H2,1-4H3
InChIKeyHJWSCMCSOGJKEF-UHFFFAOYSA-N
XLogP6.33
TPSA132.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate?
The IUPAC name of 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate (CID 158500976) is 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate.
What is the SMILES notation for 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate?
The canonical SMILES for 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate is CC(C)(C)C1CCc2nc3c(C(=O)NCCO)c[nH]c3cc2C1.CCOC(=O)c1c[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.
What is the InChIKey of 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate?
The InChIKey is HJWSCMCSOGJKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.C18H24N2O2/c1-18(2,3)12-4-5-14-11(8-12)9-15-16(21-14)13(10-20-15)17(23)19-6-7-22;1-5-22-17(21)13-10-19-15-9-11-8-12(18(2,3)4)6-7-14(11)20-16(13)15/h9-10,12,20,22H,4-8H2,1-3H3,(H,19,23);9-10,12,19H,5-8H2,1-4H3.
What are the key properties of 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate?
7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate has a molecular weight of 615.82 g/mol, XLogP of 6.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-3-carboxylate is sourced from PubChem (CID 158500976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).