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

C39H48N4O3 — CID 158767714

IUPAC(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate
SMILESCC(C)(C)C1CCc2nc3cc(CO)[nH]c3cc2C1.CC(C)(C)C1CCc2nc3cc(COC(=O)c4ccccc4)[nH]c3cc2C1
InChIInChI=1S/C23H26N2O2.C16H22N2O/c1-23(2,3)17-9-10-19-16(11-17)12-20-21(25-19)13-18(24-20)14-27-22(26)15-7-5-4-6-8-15;1-16(2,3)11-4-5-13-10(6-11)7-14-15(18-13)8-12(9-19)17-14/h4-8,12-13,17,24H,9-11,14H2,1-3H3;7-8,11,17,19H,4-6,9H2,1-3H3
InChIKeyIPLUFEKDDDVIAY-UHFFFAOYSA-N
MW620.84 g/mol
LogP8.28
Rot. Bonds4

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

(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate (PubChem CID 158767714) has the molecular formula C39H48N4O3 and a molecular weight of 620.84 g/mol. Its IUPAC name is (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate.

Molecular Properties

Compound Name(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate
PubChem CID158767714
Molecular FormulaC39H48N4O3
Molecular Weight620.84 g/mol
Exact Mass620.37
IUPAC Name(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate
SMILESCC(C)(C)C1CCc2nc3cc(CO)[nH]c3cc2C1.CC(C)(C)C1CCc2nc3cc(COC(=O)c4ccccc4)[nH]c3cc2C1
InChIInChI=1S/C23H26N2O2.C16H22N2O/c1-23(2,3)17-9-10-19-16(11-17)12-20-21(25-19)13-18(24-20)14-27-22(26)15-7-5-4-6-8-15;1-16(2,3)11-4-5-13-10(6-11)7-14-15(18-13)8-12(9-19)17-14/h4-8,12-13,17,24H,9-11,14H2,1-3H3;7-8,11,17,19H,4-6,9H2,1-3H3
InChIKeyIPLUFEKDDDVIAY-UHFFFAOYSA-N
XLogP8.28
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 58.28
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;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate 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
2-(10H-indolo[3,2-b]quinoline-11-carbonyloxy)ethyl 10H-indolo[3,2-b]quinoline-11-carboxylate
CID 10506859
methyl 1-(3-(hydroxymethyl)quinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 23584224
ethyl 4-(2-ethoxycarbonyl-3H-pyrrolo[2,3-c]quinolin-4-yl)-3H-pyrrolo[2,3-c]quinoline-2-carboxylate
CID 10961810
methyl 6-methyl-1-quinolin-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 100999626
ethyl 7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 24829335
ethyl 7-tert-butyl-3-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 44176444
ethyl 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 44176446
ethyl 7-tert-butyl-3-(3-hydroxypropyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 44176557
ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 44176558
(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate
CID 44177985
ethyl 7-tert-butyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
CID 44178104

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;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate?
The IUPAC name of (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate (CID 158767714) is (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate.
What is the SMILES notation for (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate?
The canonical SMILES for (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate is CC(C)(C)C1CCc2nc3cc(CO)[nH]c3cc2C1.CC(C)(C)C1CCc2nc3cc(COC(=O)c4ccccc4)[nH]c3cc2C1.
What is the InChIKey of (7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate?
The InChIKey is IPLUFEKDDDVIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C16H22N2O/c1-23(2,3)17-9-10-19-16(11-17)12-20-21(25-19)13-18(24-20)14-27-22(26)15-7-5-4-6-8-15;1-16(2,3)11-4-5-13-10(6-11)7-14-15(18-13)8-12(9-19)17-14/h4-8,12-13,17,24H,9-11,14H2,1-3H3;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;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate?
(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methanol;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate has a molecular weight of 620.84 g/mol, XLogP of 8.28, 4 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;(7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-2-yl)methyl benzoate is sourced from PubChem (CID 158767714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).