1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline

C64H78N10O2 — CID 159021420

IUPAC1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline
SMILESCC1(C)CCCc2c(-c3cc4ccccc4c(-c4n[nH]c5c4CCCC5(C)C)n3)n[nH]c21.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
InChIInChI=1S/C37H47N5O2.C27H31N5/c1-36(2)19-11-15-26-32(41(39-34(26)36)29-17-7-9-21-43-29)28-23-24-13-5-6-14-25(24)31(38-28)33-27-16-12-20-37(3,4)35(27)40-42(33)30-18-8-10-22-44-30;1-26(2)13-7-11-18-21(29-31-24(18)26)20-15-16-9-5-6-10-17(16)22(28-20)23-19-12-8-14-27(3,4)25(19)32-30-23/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3;5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyJTTDEJJCYKNLPP-UHFFFAOYSA-N
MW1019.40 g/mol
LogP14.83
Rot. Bonds6

About 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline

1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline (PubChem CID 159021420) has the molecular formula C64H78N10O2 and a molecular weight of 1019.40 g/mol. Its IUPAC name is 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline.

Molecular Properties

Compound Name1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline
PubChem CID159021420
Molecular FormulaC64H78N10O2
Molecular Weight1019.40 g/mol
Exact Mass1018.63
IUPAC Name1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline
SMILESCC1(C)CCCc2c(-c3cc4ccccc4c(-c4n[nH]c5c4CCCC5(C)C)n3)n[nH]c21.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
InChIInChI=1S/C37H47N5O2.C27H31N5/c1-36(2)19-11-15-26-32(41(39-34(26)36)29-17-7-9-21-43-29)28-23-24-13-5-6-14-25(24)31(38-28)33-27-16-12-20-37(3,4)35(27)40-42(33)30-18-8-10-22-44-30;1-26(2)13-7-11-18-21(29-31-24(18)26)20-15-16-9-5-6-10-17(16)22(28-20)23-19-12-8-14-27(3,4)25(19)32-30-23/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3;5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyJTTDEJJCYKNLPP-UHFFFAOYSA-N
XLogP14.83
TPSA137.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.40
LogP ≤ 514.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
CID 126578312
1,3-Bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline
CID 126578315
3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
CID 126578318
3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazole
CID 126578320
[3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane
CID 126598359
1-[3-Tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-3-[3-(2-methylbutan-2-yl)-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline
CID 156175360
2-[N-(oxan-2-yl)-C-[6-[2-[6-[2-(oxan-2-yl)-4,5,6,7-tetrahydroindazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]carbonimidoyl]cyclohexen-1-amine
CID 157528163
1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;1,3-bis(5-tert-butyl-1H-pyrazol-3-yl)isoquinoline
CID 157752754
2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;2,6-bis(5-tert-butyl-1H-pyrazol-3-yl)pyridine
CID 157876133
1,11-Dimethyl-2,3-diphenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;1,4,4,5,5,9-hexamethyl-2,3-diphenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethyl-2-phenylpyrazolo[1,5-a]quinolin-1-ium
CID 158210783
[(Z)-1-[6-[3-[6-[(Z)-1-azanidyl-3-imino-2-methylpent-1-enyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-imino-2-methylpent-1-enyl]azanide;1-(6-bromo-2-pyridinyl)-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine;1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine;1-[6-[3-[6-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-1-imino-2-methylpent-2-en-3-amine;platinum(2+)
CID 158429178
methane;2-(oxan-2-yl)-3-[5-(9-pyridin-3-ylfluoren-9-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole;3-[5-(9-pyridin-3-ylfluoren-9-yl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole
CID 159118177

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline?
The IUPAC name of 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline (CID 159021420) is 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline.
What is the SMILES notation for 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline?
The canonical SMILES for 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline is CC1(C)CCCc2c(-c3cc4ccccc4c(-c4n[nH]c5c4CCCC5(C)C)n3)n[nH]c21.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1.
What is the InChIKey of 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline?
The InChIKey is JTTDEJJCYKNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2.C27H31N5/c1-36(2)19-11-15-26-32(41(39-34(26)36)29-17-7-9-21-43-29)28-23-24-13-5-6-14-25(24)31(38-28)33-27-16-12-20-37(3,4)35(27)40-42(33)30-18-8-10-22-44-30;1-26(2)13-7-11-18-21(29-31-24(18)26)20-15-16-9-5-6-10-17(16)22(28-20)23-19-12-8-14-27(3,4)25(19)32-30-23/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3;5-6,9-10,15H,7-8,11-14H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline?
1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline has a molecular weight of 1019.40 g/mol, XLogP of 14.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-bis(7,7-dimethyl-1,4,5,6-tetrahydroindazol-3-yl)isoquinoline is sourced from PubChem (CID 159021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).