(8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine

C17H17N — CID 18646885

IUPAC(8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine
SMILESC1=C[C@@H]2CCC3NC=c4ccccc4=C3[C@H]2C=C1
InChIInChI=1S/C17H17N/c1-3-7-14-12(5-1)9-10-16-17(14)15-8-4-2-6-13(15)11-18-16/h1-8,11-12,14,16,18H,9-10H2/t12-,14+,16?/m1/s1
InChIKeyPDAZQNHCZQTHSZ-SCYXSXAHSA-N
MW235.33 g/mol
LogP1.70
Rot. Bonds

About (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine

(8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine (PubChem CID 18646885) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name(8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine
PubChem CID18646885
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name(8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine
SMILESC1=C[C@@H]2CCC3NC=c4ccccc4=C3[C@H]2C=C1
InChIInChI=1S/C17H17N/c1-3-7-14-12(5-1)9-10-16-17(14)15-8-4-2-6-13(15)11-18-16/h1-8,11-12,14,16,18H,9-10H2/t12-,14+,16?/m1/s1
InChIKeyPDAZQNHCZQTHSZ-SCYXSXAHSA-N
XLogP1.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine?
The IUPAC name of (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine (CID 18646885) is (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine.
What is the SMILES notation for (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine?
The canonical SMILES for (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine is C1=C[C@@H]2CCC3NC=c4ccccc4=C3[C@H]2C=C1.
What is the InChIKey of (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine?
The InChIKey is PDAZQNHCZQTHSZ-SCYXSXAHSA-N. The full InChI is InChI=1S/C17H17N/c1-3-7-14-12(5-1)9-10-16-17(14)15-8-4-2-6-13(15)11-18-16/h1-8,11-12,14,16,18H,9-10H2/t12-,14+,16?/m1/s1.
What are the key properties of (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine?
(8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine has a molecular weight of 235.33 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aS)-6,6a,7,8,8a,12a-hexahydrobenzo[a]phenanthridine is sourced from PubChem (CID 18646885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).