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

C37H47N5O2 — CID 126578312

IUPAC1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
SMILESCC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
InChIInChI=1S/C37H47N5O2/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/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3
InChIKeyLNIGIPTUFBHUGB-UHFFFAOYSA-N
MW593.82 g/mol
LogP8.59
Rot. Bonds4

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-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline (PubChem CID 126578312) has the molecular formula C37H47N5O2 and a molecular weight of 593.82 g/mol. Its IUPAC name is 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline.

Molecular Properties

Compound Name1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
PubChem CID126578312
Molecular FormulaC37H47N5O2
Molecular Weight593.82 g/mol
Exact Mass593.37
IUPAC Name1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
SMILESCC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
InChIInChI=1S/C37H47N5O2/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/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3
InChIKeyLNIGIPTUFBHUGB-UHFFFAOYSA-N
XLogP8.59
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline (CID 126578312) is 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-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?
The canonical SMILES for 1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline is 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?
The InChIKey is LNIGIPTUFBHUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2/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/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3.
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-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline has a molecular weight of 593.82 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 126578312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).