(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C34H46N4O3 — CID 159315723

IUPAC(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCC(C)(C)C1CCc2nc3cc(CO)[nH]c3cc2C1.CCOC(=O)c1cc2nc3c(cc2[nH]1)CC(C(C)(C)C)CC3
InChIInChI=1S/C18H24N2O2.C16H22N2O/c1-5-22-17(21)16-10-15-14(20-16)9-11-8-12(18(2,3)4)6-7-13(11)19-15;1-16(2,3)11-4-5-13-10(6-11)7-14-15(18-13)8-12(9-19)17-14/h9-10,12,20H,5-8H2,1-4H3;7-8,11,17,19H,4-6,9H2,1-3H3
InChIKeyLDCMREFPXBHJMK-UHFFFAOYSA-N
MW558.77 g/mol
LogP7.10
Rot. Bonds3

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

(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 159315723) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound Name(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID159315723
Molecular FormulaC34H46N4O3
Molecular Weight558.77 g/mol
Exact Mass558.36
IUPAC Name(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCC(C)(C)C1CCc2nc3cc(CO)[nH]c3cc2C1.CCOC(=O)c1cc2nc3c(cc2[nH]1)CC(C(C)(C)C)CC3
InChIInChI=1S/C18H24N2O2.C16H22N2O/c1-5-22-17(21)16-10-15-14(20-16)9-11-8-12(18(2,3)4)6-7-13(11)19-15;1-16(2,3)11-4-5-13-10(6-11)7-14-15(18-13)8-12(9-19)17-14/h9-10,12,20H,5-8H2,1-4H3;7-8,11,17,19H,4-6,9H2,1-3H3
InChIKeyLDCMREFPXBHJMK-UHFFFAOYSA-N
XLogP7.10
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 155564585
4-[[2-(3-butoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)-5,8-dioxoquinolin-7-yl]amino]-4-oxobutanoic acid
CID 46228827
benzyl 1-[2-[[(2S)-4-amino-1-oxo-1-phenylmethoxybutan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865834
8-tert-butyl-11H-indolo[3,2-c]quinoline-6-carboxylic acid
CID 122181009
methyl 1-(6-fluoroquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 135059811
methyl 7-fluoro-4-methyl-1-quinolin-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 135060104
ethyl 1-(4-aminophenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 172446393
Methyl 1-(quinolin-2-yl)-9h-pyrido[3,4-b]indole-3-carboxylate
CID 10915195
methyl 1-(6-fluoroquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 100999622
methyl 6-fluoro-1-quinolin-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 100999630
ethyl 3-(2-fluorophenyl)-5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 59490932

Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 159315723) is (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.
What is the SMILES notation for (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CC(C)(C)C1CCc2nc3cc(CO)[nH]c3cc2C1.CCOC(=O)c1cc2nc3c(cc2[nH]1)CC(C(C)(C)C)CC3.
What is the InChIKey of (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is LDCMREFPXBHJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C16H22N2O/c1-5-22-17(21)16-10-15-14(20-16)9-11-8-12(18(2,3)4)6-7-13(11)19-15;1-16(2,3)11-4-5-13-10(6-11)7-14-15(18-13)8-12(9-19)17-14/h9-10,12,20H,5-8H2,1-4H3;7-8,11,17,19H,4-6,9H2,1-3H3.
What are the key properties of (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 558.77 g/mol, XLogP of 7.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 159315723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).