N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C38H54N6O3 — CID 157098747

IUPACN-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCC(C)(C)C1CCc2nc3cc(C(=O)NCCCCN)[nH]c3cc2C1.CCOC(=O)c1cc2nc3c(cc2[nH]1)CC(C(C)(C)C)CC3
InChIInChI=1S/C20H30N4O.C18H24N2O2/c1-20(2,3)14-6-7-15-13(10-14)11-16-17(23-15)12-18(24-16)19(25)22-9-5-4-8-21;1-5-22-17(21)16-10-15-14(20-16)9-11-8-12(18(2,3)4)6-7-13(11)19-15/h11-12,14,24H,4-10,21H2,1-3H3,(H,22,25);9-10,12,20H,5-8H2,1-4H3
InChIKeyAFNALWDRWDTTIK-UHFFFAOYSA-N
MW642.89 g/mol
LogP7.07
Rot. Bonds7

About N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 157098747) has the molecular formula C38H54N6O3 and a molecular weight of 642.89 g/mol. Its IUPAC name is N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound NameN-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID157098747
Molecular FormulaC38H54N6O3
Molecular Weight642.89 g/mol
Exact Mass642.43
IUPAC NameN-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCC(C)(C)C1CCc2nc3cc(C(=O)NCCCCN)[nH]c3cc2C1.CCOC(=O)c1cc2nc3c(cc2[nH]1)CC(C(C)(C)C)CC3
InChIInChI=1S/C20H30N4O.C18H24N2O2/c1-20(2,3)14-6-7-15-13(10-14)11-16-17(23-15)12-18(24-16)19(25)22-9-5-4-8-21;1-5-22-17(21)16-10-15-14(20-16)9-11-8-12(18(2,3)4)6-7-13(11)19-15/h11-12,14,24H,4-10,21H2,1-3H3,(H,22,25);9-10,12,20H,5-8H2,1-4H3
InChIKeyAFNALWDRWDTTIK-UHFFFAOYSA-N
XLogP7.07
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate with MolForge

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Related Compounds

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ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
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2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11156224
3-methylbutyl 1-[7-(butanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12018749
2-(dimethylamino)ethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12018752
butyl 1-[7-(2-methylpropanoylamino)-5,8-dioxoquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
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methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 44626582
ethyl 5-{2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377425
3-methylbutyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12018751
1-(7-Formylamino-5,8-dioxo-5,8-dihydro-quinolin-2-yl)-9H-beta-carboline-3-carboxylic acid octyl ester
CID 44369294
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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 157098747) is N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.
What is the SMILES notation for N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CC(C)(C)C1CCc2nc3cc(C(=O)NCCCCN)[nH]c3cc2C1.CCOC(=O)c1cc2nc3c(cc2[nH]1)CC(C(C)(C)C)CC3.
What is the InChIKey of N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is AFNALWDRWDTTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.C18H24N2O2/c1-20(2,3)14-6-7-15-13(10-14)11-16-17(23-15)12-18(24-16)19(25)22-9-5-4-8-21;1-5-22-17(21)16-10-15-14(20-16)9-11-8-12(18(2,3)4)6-7-13(11)19-15/h11-12,14,24H,4-10,21H2,1-3H3,(H,22,25);9-10,12,20H,5-8H2,1-4H3.
What are the key properties of N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 642.89 g/mol, XLogP of 7.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 157098747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).