7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline

C29H37N — CID 91480680

IUPAC7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline
SMILESCC1CCC2C(CCC34CC35CCC(c3ccc6ccncc6c3)C5(C)CCC24)C1
InChIInChI=1S/C29H37N/c1-19-3-6-24-21(15-19)7-12-28-18-29(28)13-9-25(27(29,2)11-8-26(24)28)22-5-4-20-10-14-30-17-23(20)16-22/h4-5,10,14,16-17,19,21,24-26H,3,6-9,11-13,15,18H2,1-2H3
InChIKeyKTEDSCBFIBCWLR-UHFFFAOYSA-N
MW399.62 g/mol
LogP7.75
Rot. Bonds1

About 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline

7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline (PubChem CID 91480680) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline.

Molecular Properties

Compound Name7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline
PubChem CID91480680
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC Name7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline
SMILESCC1CCC2C(CCC34CC35CCC(c3ccc6ccncc6c3)C5(C)CCC24)C1
InChIInChI=1S/C29H37N/c1-19-3-6-24-21(15-19)7-12-28-18-29(28)13-9-25(27(29,2)11-8-26(24)28)22-5-4-20-10-14-30-17-23(20)16-22/h4-5,10,14,16-17,19,21,24-26H,3,6-9,11-13,15,18H2,1-2H3
InChIKeyKTEDSCBFIBCWLR-UHFFFAOYSA-N
XLogP7.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline?
The IUPAC name of 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline (CID 91480680) is 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline.
What is the SMILES notation for 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline?
The canonical SMILES for 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline is CC1CCC2C(CCC34CC35CCC(c3ccc6ccncc6c3)C5(C)CCC24)C1.
What is the InChIKey of 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline?
The InChIKey is KTEDSCBFIBCWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N/c1-19-3-6-24-21(15-19)7-12-28-18-29(28)13-9-25(27(29,2)11-8-26(24)28)22-5-4-20-10-14-30-17-23(20)16-22/h4-5,10,14,16-17,19,21,24-26H,3,6-9,11-13,15,18H2,1-2H3.
What are the key properties of 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline?
7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline has a molecular weight of 399.62 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline is sourced from PubChem (CID 91480680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).