N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide

C40H58N8O2 — CID 10032517

IUPACN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide
SMILESCCN(CC)CCCC(C)Nc1ccnc2c(NC(=O)CCC(=O)Nc3cccc4c(NC(C)CCCN(CC)CC)ccnc34)cccc12
InChIInChI=1S/C40H58N8O2/c1-7-47(8-2)27-13-15-29(5)43-33-23-25-41-39-31(33)17-11-19-35(39)45-37(49)21-22-38(50)46-36-20-12-18-32-34(24-26-42-40(32)36)44-30(6)16-14-28-48(9-3)10-4/h11-12,17-20,23-26,29-30H,7-10,13-16,21-22,27-28H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)
InChIKeyMYTLNTIAYKEHKA-UHFFFAOYSA-N
MW682.96 g/mol
LogP7.99
Rot. Bonds21

About N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide

N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide (PubChem CID 10032517) has the molecular formula C40H58N8O2 and a molecular weight of 682.96 g/mol. Its IUPAC name is N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide
PubChem CID10032517
Molecular FormulaC40H58N8O2
Molecular Weight682.96 g/mol
Exact Mass682.47
IUPAC NameN,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide
SMILESCCN(CC)CCCC(C)Nc1ccnc2c(NC(=O)CCC(=O)Nc3cccc4c(NC(C)CCCN(CC)CC)ccnc34)cccc12
InChIInChI=1S/C40H58N8O2/c1-7-47(8-2)27-13-15-29(5)43-33-23-25-41-39-31(33)17-11-19-35(39)45-37(49)21-22-38(50)46-36-20-12-18-32-34(24-26-42-40(32)36)44-30(6)16-14-28-48(9-3)10-4/h11-12,17-20,23-26,29-30H,7-10,13-16,21-22,27-28H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)
InChIKeyMYTLNTIAYKEHKA-UHFFFAOYSA-N
XLogP7.99
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.96
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide?
The IUPAC name of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide (CID 10032517) is N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide.
What is the SMILES notation for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide?
The canonical SMILES for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide is CCN(CC)CCCC(C)Nc1ccnc2c(NC(=O)CCC(=O)Nc3cccc4c(NC(C)CCCN(CC)CC)ccnc34)cccc12.
What is the InChIKey of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide?
The InChIKey is MYTLNTIAYKEHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N8O2/c1-7-47(8-2)27-13-15-29(5)43-33-23-25-41-39-31(33)17-11-19-35(39)45-37(49)21-22-38(50)46-36-20-12-18-32-34(24-26-42-40(32)36)44-30(6)16-14-28-48(9-3)10-4/h11-12,17-20,23-26,29-30H,7-10,13-16,21-22,27-28H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50).
What are the key properties of N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide?
N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide has a molecular weight of 682.96 g/mol, XLogP of 7.99, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[5-(diethylamino)pentan-2-ylamino]quinolin-8-yl]butanediamide is sourced from PubChem (CID 10032517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).