6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine

C30H52N6O2 — CID 155136296

IUPAC6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine
SMILESCCCCCNc1c(N)c(N)nc2ccc(N3CCN(CC(C)(C)COCC(C)(C)C(C)OC)CC3)cc12
InChIInChI=1S/C30H52N6O2/c1-8-9-10-13-33-27-24-18-23(11-12-25(24)34-28(32)26(27)31)36-16-14-35(15-17-36)19-29(3,4)20-38-21-30(5,6)22(2)37-7/h11-12,18,22H,8-10,13-17,19-21,31H2,1-7H3,(H3,32,33,34)
InChIKeyRBNPJIQRCKWEFP-UHFFFAOYSA-N
MW528.79 g/mol
LogP5.23
Rot. Bonds14

About 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine

6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine (PubChem CID 155136296) has the molecular formula C30H52N6O2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine.

Molecular Properties

Compound Name6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine
PubChem CID155136296
Molecular FormulaC30H52N6O2
Molecular Weight528.79 g/mol
Exact Mass528.42
IUPAC Name6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine
SMILESCCCCCNc1c(N)c(N)nc2ccc(N3CCN(CC(C)(C)COCC(C)(C)C(C)OC)CC3)cc12
InChIInChI=1S/C30H52N6O2/c1-8-9-10-13-33-27-24-18-23(11-12-25(24)34-28(32)26(27)31)36-16-14-35(15-17-36)19-29(3,4)20-38-21-30(5,6)22(2)37-7/h11-12,18,22H,8-10,13-17,19-21,31H2,1-7H3,(H3,32,33,34)
InChIKeyRBNPJIQRCKWEFP-UHFFFAOYSA-N
XLogP5.23
TPSA101.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine?
The IUPAC name of 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine (CID 155136296) is 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine.
What is the SMILES notation for 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine?
The canonical SMILES for 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine is CCCCCNc1c(N)c(N)nc2ccc(N3CCN(CC(C)(C)COCC(C)(C)C(C)OC)CC3)cc12.
What is the InChIKey of 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine?
The InChIKey is RBNPJIQRCKWEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N6O2/c1-8-9-10-13-33-27-24-18-23(11-12-25(24)34-28(32)26(27)31)36-16-14-35(15-17-36)19-29(3,4)20-38-21-30(5,6)22(2)37-7/h11-12,18,22H,8-10,13-17,19-21,31H2,1-7H3,(H3,32,33,34).
What are the key properties of 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine?
6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine has a molecular weight of 528.79 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3-methoxy-2,2-dimethylbutoxy)-2,2-dimethylpropyl]piperazin-1-yl]-4-N-pentylquinoline-2,3,4-triamine is sourced from PubChem (CID 155136296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).