N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide

C52H60N10O2 — CID 134506274

IUPACN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(CC)CC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C52H60N10O2/c1-4-7-17-43-59-47-49(39-13-9-11-15-41(39)57-51(47)53)61(43)32-37-23-19-35(20-24-37)30-55-45(63)28-27-34(6-3)29-46(64)56-31-36-21-25-38(26-22-36)33-62-44(18-8-5-2)60-48-50(62)40-14-10-12-16-42(40)58-52(48)54/h9-16,19-26,34H,4-8,17-18,27-33H2,1-3H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64)
InChIKeyCVDNRNYHWDPFKX-UHFFFAOYSA-N
MW857.12 g/mol
LogP9.56
Rot. Bonds20

About N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide (PubChem CID 134506274) has the molecular formula C52H60N10O2 and a molecular weight of 857.12 g/mol. Its IUPAC name is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide.

Molecular Properties

Compound NameN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide
PubChem CID134506274
Molecular FormulaC52H60N10O2
Molecular Weight857.12 g/mol
Exact Mass856.49
IUPAC NameN,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(CC)CC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C52H60N10O2/c1-4-7-17-43-59-47-49(39-13-9-11-15-41(39)57-51(47)53)61(43)32-37-23-19-35(20-24-37)30-55-45(63)28-27-34(6-3)29-46(64)56-31-36-21-25-38(26-22-36)33-62-44(18-8-5-2)60-48-50(62)40-14-10-12-16-42(40)58-52(48)54/h9-16,19-26,34H,4-8,17-18,27-33H2,1-3H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64)
InChIKeyCVDNRNYHWDPFKX-UHFFFAOYSA-N
XLogP9.56
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide?
The IUPAC name of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide (CID 134506274) is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide.
What is the SMILES notation for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide?
The canonical SMILES for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(CC)CC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1.
What is the InChIKey of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide?
The InChIKey is CVDNRNYHWDPFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N10O2/c1-4-7-17-43-59-47-49(39-13-9-11-15-41(39)57-51(47)53)61(43)32-37-23-19-35(20-24-37)30-55-45(63)28-27-34(6-3)29-46(64)56-31-36-21-25-38(26-22-36)33-62-44(18-8-5-2)60-48-50(62)40-14-10-12-16-42(40)58-52(48)54/h9-16,19-26,34H,4-8,17-18,27-33H2,1-3H3,(H2,53,57)(H2,54,58)(H,55,63)(H,56,64).
What are the key properties of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide?
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide has a molecular weight of 857.12 g/mol, XLogP of 9.56, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-ethylhexanediamide is sourced from PubChem (CID 134506274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).