5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine

C29H32FN7O — CID 155709170

IUPAC5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine
SMILESCC1(C)NCCc2cc(Nc3ncc4c(n3)N(c3cccc(C5(CF)CC5)n3)N(C3CC3)C3OC43)ccc21
InChIInChI=1S/C29H32FN7O/c1-28(2)21-9-6-18(14-17(21)10-13-32-28)33-27-31-15-20-24-26(38-24)36(19-7-8-19)37(25(20)35-27)23-5-3-4-22(34-23)29(16-30)11-12-29/h3-6,9,14-15,19,24,26,32H,7-8,10-13,16H2,1-2H3,(H,31,33,35)
InChIKeyGTNGEZREIUHIAI-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.93
Rot. Bonds6

About 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine

5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine (PubChem CID 155709170) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine
PubChem CID155709170
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC Name5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine
SMILESCC1(C)NCCc2cc(Nc3ncc4c(n3)N(c3cccc(C5(CF)CC5)n3)N(C3CC3)C3OC43)ccc21
InChIInChI=1S/C29H32FN7O/c1-28(2)21-9-6-18(14-17(21)10-13-32-28)33-27-31-15-20-24-26(38-24)36(19-7-8-19)37(25(20)35-27)23-5-3-4-22(34-23)29(16-30)11-12-29/h3-6,9,14-15,19,24,26,32H,7-8,10-13,16H2,1-2H3,(H,31,33,35)
InChIKeyGTNGEZREIUHIAI-UHFFFAOYSA-N
XLogP4.93
TPSA81.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202774
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202758
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155193376
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536507
2-cyclopropyl-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203194
N-cyclopropyl-4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709237
6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155709256
2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138538338
8-(2,2-difluorocyclopentyl)-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458584
1-(1-cyclopropylpyrazol-3-yl)-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523147
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[4,3-c]pyridin-3-one
CID 138538286
3-(2-chloro-6-isocyanophenyl)-7-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 164784601

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine?
The IUPAC name of 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine (CID 155709170) is 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine.
What is the SMILES notation for 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine?
The canonical SMILES for 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine is CC1(C)NCCc2cc(Nc3ncc4c(n3)N(c3cccc(C5(CF)CC5)n3)N(C3CC3)C3OC43)ccc21.
What is the InChIKey of 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine?
The InChIKey is GTNGEZREIUHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-28(2)21-9-6-18(14-17(21)10-13-32-28)33-27-31-15-20-24-26(38-24)36(19-7-8-19)37(25(20)35-27)23-5-3-4-22(34-23)29(16-30)11-12-29/h3-6,9,14-15,19,24,26,32H,7-8,10-13,16H2,1-2H3,(H,31,33,35).
What are the key properties of 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine?
5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine has a molecular weight of 513.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-6-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-3-oxa-5,6,8,10-tetrazatricyclo[5.4.0.02,4]undeca-1(11),7,9-trien-9-amine is sourced from PubChem (CID 155709170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).