2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine

C31H35BrCl2N4O3 — CID 161137985

IUPAC2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)N1Cc2nc3ccccc3c(Cl)c2C1=O.COC(=O)c1c(CBr)nc2ccccc2c1Cl
InChIInChI=1S/C15H15ClN2O.C12H9BrClNO2.C4H11N/c1-15(2,3)18-8-11-12(14(18)19)13(16)9-6-4-5-7-10(9)17-11;1-17-12(16)10-9(6-13)15-8-5-3-2-4-7(8)11(10)14;1-4(2,3)5/h4-7H,8H2,1-3H3;2-5H,6H2,1H3;5H2,1-3H3
InChIKeyUNAZADZZYPYMKL-UHFFFAOYSA-N
MW662.46 g/mol
LogP7.96
Rot. Bonds2

About 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine

2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine (PubChem CID 161137985) has the molecular formula C31H35BrCl2N4O3 and a molecular weight of 662.46 g/mol. Its IUPAC name is 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine.

Molecular Properties

Compound Name2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine
PubChem CID161137985
Molecular FormulaC31H35BrCl2N4O3
Molecular Weight662.46 g/mol
Exact Mass660.13
IUPAC Name2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)N1Cc2nc3ccccc3c(Cl)c2C1=O.COC(=O)c1c(CBr)nc2ccccc2c1Cl
InChIInChI=1S/C15H15ClN2O.C12H9BrClNO2.C4H11N/c1-15(2,3)18-8-11-12(14(18)19)13(16)9-6-4-5-7-10(9)17-11;1-17-12(16)10-9(6-13)15-8-5-3-2-4-7(8)11(10)14;1-4(2,3)5/h4-7H,8H2,1-3H3;2-5H,6H2,1H3;5H2,1-3H3
InChIKeyUNAZADZZYPYMKL-UHFFFAOYSA-N
XLogP7.96
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.46
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate
CID 160987325
methyl 4-chloro-2-methylsulfanylquinoline-3-carboxylate
CID 162691899
methyl 3-methyl-14-oxo-10,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaene-21-carboxylate
CID 24814275
methyl acridine-9-carboxylate
CID 21211
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
CID 11349298
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 2-[(4-oxoquinazolin-3-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 18198896

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine?
The IUPAC name of 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine (CID 161137985) is 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine.
What is the SMILES notation for 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine?
The canonical SMILES for 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)N1Cc2nc3ccccc3c(Cl)c2C1=O.COC(=O)c1c(CBr)nc2ccccc2c1Cl.
What is the InChIKey of 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine?
The InChIKey is UNAZADZZYPYMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O.C12H9BrClNO2.C4H11N/c1-15(2,3)18-8-11-12(14(18)19)13(16)9-6-4-5-7-10(9)17-11;1-17-12(16)10-9(6-13)15-8-5-3-2-4-7(8)11(10)14;1-4(2,3)5/h4-7H,8H2,1-3H3;2-5H,6H2,1H3;5H2,1-3H3.
What are the key properties of 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine?
2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine has a molecular weight of 662.46 g/mol, XLogP of 7.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-chloro-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloroquinoline-3-carboxylate;2-methylpropan-2-amine is sourced from PubChem (CID 161137985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).