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

C34H43N3O2 — CID 53325137

IUPAC11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILESCCCN1CCc2cccc3c2C1Cc1cccc(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
InChIKeySNXPYOZDXRKEER-UHFFFAOYSA-N
MW525.74 g/mol
LogP6.21
Rot. Bonds10

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

11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (PubChem CID 53325137) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.

Molecular Properties

Compound Name11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID53325137
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Name11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILESCCCN1CCc2cccc3c2C1Cc1cccc(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
InChIKeySNXPYOZDXRKEER-UHFFFAOYSA-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 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 11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (CID 53325137) is 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 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 11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 11-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
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 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 53325137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).