(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

C34H43N3O2 — CID 53318565

IUPAC(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILESCCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIInChI=1S/C34H43N3O2/c1-3-17-36-19-16-26-10-8-12-28-33(26)30(36)25-27-11-9-15-32(34(27)28)39-24-7-6-18-35-20-22-37(23-21-35)29-13-4-5-14-31(29)38-2/h4-5,8-15,30H,3,6-7,16-25H2,1-2H3/t30-/m0/s1
InChIKeySNXPYOZDXRKEER-PMERELPUSA-N
MW525.74 g/mol
LogP6.21
Rot. Bonds10

About (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (PubChem CID 53318565) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.

Molecular Properties

Compound Name(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID53318565
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Name(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILESCCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIInChI=1S/C34H43N3O2/c1-3-17-36-19-16-26-10-8-12-28-33(26)30(36)25-27-11-9-15-32(34(27)28)39-24-7-6-18-35-20-22-37(23-21-35)29-13-4-5-14-31(29)38-2/h4-5,8-15,30H,3,6-7,16-25H2,1-2H3/t30-/m0/s1
InChIKeySNXPYOZDXRKEER-PMERELPUSA-N
XLogP6.21
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The IUPAC name of (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (CID 53318565) is (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.
What is the SMILES notation for (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The canonical SMILES for (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3.
What is the InChIKey of (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The InChIKey is SNXPYOZDXRKEER-PMERELPUSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-3-17-36-19-16-26-10-8-12-28-33(26)30(36)25-27-11-9-15-32(34(27)28)39-24-7-6-18-35-20-22-37(23-21-35)29-13-4-5-14-31(29)38-2/h4-5,8-15,30H,3,6-7,16-25H2,1-2H3/t30-/m0/s1.
What are the key properties of (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
(6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline has a molecular weight of 525.74 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is sourced from PubChem (CID 53318565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).