1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline

C34H34N2 — CID 155364698

IUPAC1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline
SMILESc1ccc2c(c1)CCCN2c1ccc2ccc3c(N4CCCC5CCCCC54)ccc4ccc1c2c43
InChIInChI=1S/C34H34N2/c1-3-11-29-23(7-1)9-5-21-35(29)31-19-15-25-14-18-28-32(20-16-26-13-17-27(31)33(25)34(26)28)36-22-6-10-24-8-2-4-12-30(24)36/h1,3,7,11,13-20,24,30H,2,4-6,8-10,12,21-22H2
InChIKeyHCAUANMMKODRBM-UHFFFAOYSA-N
MW470.66 g/mol
LogP8.83
Rot. Bonds2

About 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline

1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline (PubChem CID 155364698) has the molecular formula C34H34N2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline
PubChem CID155364698
Molecular FormulaC34H34N2
Molecular Weight470.66 g/mol
Exact Mass470.27
IUPAC Name1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline
SMILESc1ccc2c(c1)CCCN2c1ccc2ccc3c(N4CCCC5CCCCC54)ccc4ccc1c2c43
InChIInChI=1S/C34H34N2/c1-3-11-29-23(7-1)9-5-21-35(29)31-19-15-25-14-18-28-32(20-16-26-13-17-27(31)33(25)34(26)28)36-22-6-10-24-8-2-4-12-30(24)36/h1,3,7,11,13-20,24,30H,2,4-6,8-10,12,21-22H2
InChIKeyHCAUANMMKODRBM-UHFFFAOYSA-N
XLogP8.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline (CID 155364698) is 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline is c1ccc2c(c1)CCCN2c1ccc2ccc3c(N4CCCC5CCCCC54)ccc4ccc1c2c43.
What is the InChIKey of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline?
The InChIKey is HCAUANMMKODRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2/c1-3-11-29-23(7-1)9-5-21-35(29)31-19-15-25-14-18-28-32(20-16-26-13-17-27(31)33(25)34(26)28)36-22-6-10-24-8-2-4-12-30(24)36/h1,3,7,11,13-20,24,30H,2,4-6,8-10,12,21-22H2.
What are the key properties of 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline?
1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 470.66 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyren-1-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 155364698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).