1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine

C30H41ClN4O3S — CID 132934659

IUPAC1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine
SMILESCC(CCCN(CCOCCS(=O)(=O)N1CCCCC1)Cc1ccccc1)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C30H41ClN4O3S/c1-25(33-29-14-15-32-30-23-27(31)12-13-28(29)30)9-8-16-34(24-26-10-4-2-5-11-26)19-20-38-21-22-39(36,37)35-17-6-3-7-18-35/h2,4-5,10-15,23,25H,3,6-9,16-22,24H2,1H3,(H,32,33)
InChIKeyRXIXZWGRVOYCGR-UHFFFAOYSA-N
MW573.20 g/mol
LogP5.80
Rot. Bonds15

About 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine

1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine (PubChem CID 132934659) has the molecular formula C30H41ClN4O3S and a molecular weight of 573.20 g/mol. Its IUPAC name is 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine
PubChem CID132934659
Molecular FormulaC30H41ClN4O3S
Molecular Weight573.20 g/mol
Exact Mass572.26
IUPAC Name1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine
SMILESCC(CCCN(CCOCCS(=O)(=O)N1CCCCC1)Cc1ccccc1)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C30H41ClN4O3S/c1-25(33-29-14-15-32-30-23-27(31)12-13-28(29)30)9-8-16-34(24-26-10-4-2-5-11-26)19-20-38-21-22-39(36,37)35-17-6-3-7-18-35/h2,4-5,10-15,23,25H,3,6-9,16-22,24H2,1H3,(H,32,33)
InChIKeyRXIXZWGRVOYCGR-UHFFFAOYSA-N
XLogP5.80
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine?
The IUPAC name of 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine (CID 132934659) is 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine?
The canonical SMILES for 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine is CC(CCCN(CCOCCS(=O)(=O)N1CCCCC1)Cc1ccccc1)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine?
The InChIKey is RXIXZWGRVOYCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O3S/c1-25(33-29-14-15-32-30-23-27(31)12-13-28(29)30)9-8-16-34(24-26-10-4-2-5-11-26)19-20-38-21-22-39(36,37)35-17-6-3-7-18-35/h2,4-5,10-15,23,25H,3,6-9,16-22,24H2,1H3,(H,32,33).
What are the key properties of 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine?
1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine has a molecular weight of 573.20 g/mol, XLogP of 5.80, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-(7-chloroquinolin-4-yl)-1-N-[2-(2-piperidin-1-ylsulfonylethoxy)ethyl]pentane-1,4-diamine is sourced from PubChem (CID 132934659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).