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

C26H34N4O2 — CID 90654652

IUPAC2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one
SMILESCC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIInChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
InChIKeySAYWXJCRCITRBW-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.73
Rot. Bonds3

About 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one (PubChem CID 90654652) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one
PubChem CID90654652
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one
SMILESCC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIInChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
InChIKeySAYWXJCRCITRBW-UHFFFAOYSA-N
XLogP3.73
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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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Related Compounds

8-Cyclopentyl-6-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)-3,4-Dihydroisoquinolin-1(2h)-One
CID 73437616
2-(Butylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856025
(5r,6s)-3-(L-Alanyl)-5,6,15,15,18-Pentamethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,5,9]triazacyclotetradecino[1,2-A]indole-9-Carboxamide
CID 53245660
(6s)-6,15,15,18-Tetramethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-8,12-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide
CID 53259029
(6s)-4,6,15,15,18-Pentamethyl-5,17-Dioxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide
CID 53318895
(3ar)-13,13,16-Trimethyl-15-Oxo-1,2,3,3a,4,5,12,14,15,17,18,19-Dodecahydro-13h-10,6-(Metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-A]indole-7-Carboxamide
CID 53326941
8-(2-Methylpropyl)-6-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)-3,4-Dihydroisoquinolin-1(2h)-One
CID 73437615
2,7,7-Trimethyl-9-[8-(2-Methylpropyl)-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl]-1,2,3,4,6,7,8,9-Octahydro-5h-Beta-Carbolin-5-One
CID 90654657
4-(2,7,7-Trimethyl-5-Oxo-1,2,3,4,5,6,7,8-Octahydro-9h-Beta-Carbolin-9-Yl)benzamide
CID 90654665
2-(2-Morpholin-4-ylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 25094042
8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
CID 149049834
8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
CID 153370929

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one (CID 90654652) is 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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-[1-oxo-8-(propan-2-ylamino)-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-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one is CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2.
What is the InChIKey of 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one?
The InChIKey is SAYWXJCRCITRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32).
What are the key properties of 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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-[1-oxo-8-(propan-2-ylamino)-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 434.58 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-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 90654652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).