2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one

C27H35N3O2 — CID 90654657

IUPAC2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one
SMILESCC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIInChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
InChIKeyJEHITPSPEWPKHP-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.10
Rot. Bonds3

About 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one

2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one (PubChem CID 90654657) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one.

Molecular Properties

Compound Name2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one
PubChem CID90654657
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one
SMILESCC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIInChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
InChIKeyJEHITPSPEWPKHP-UHFFFAOYSA-N
XLogP4.10
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one?
The IUPAC name of 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one (CID 90654657) is 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one.
What is the SMILES notation for 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one?
The canonical SMILES for 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one is CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2.
What is the InChIKey of 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one?
The InChIKey is JEHITPSPEWPKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32).
What are the key properties of 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one?
2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one has a molecular weight of 433.60 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one is sourced from PubChem (CID 90654657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).