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

C45H46N10O2 — CID 130419601

IUPACN,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide
SMILESCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(C)CC(=O)NCc2ccc(Cn3c(C)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C45H46N10O2/c1-27(22-39(57)49-24-31-15-19-33(20-16-31)26-55-29(3)51-41-43(55)35-9-5-7-11-37(35)53-45(41)47)12-21-38(56)48-23-30-13-17-32(18-14-30)25-54-28(2)50-40-42(54)34-8-4-6-10-36(34)52-44(40)46/h4-11,13-20,27H,12,21-26H2,1-3H3,(H2,46,52)(H2,47,53)(H,48,56)(H,49,57)
InChIKeyWGQLNNMEROFVKT-UHFFFAOYSA-N
MW758.93 g/mol
LogP7.10
Rot. Bonds13

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

N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide (PubChem CID 130419601) has the molecular formula C45H46N10O2 and a molecular weight of 758.93 g/mol. Its IUPAC name is N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide.

Molecular Properties

Compound NameN,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide
PubChem CID130419601
Molecular FormulaC45H46N10O2
Molecular Weight758.93 g/mol
Exact Mass758.38
IUPAC NameN,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide
SMILESCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(C)CC(=O)NCc2ccc(Cn3c(C)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C45H46N10O2/c1-27(22-39(57)49-24-31-15-19-33(20-16-31)26-55-29(3)51-41-43(55)35-9-5-7-11-37(35)53-45(41)47)12-21-38(56)48-23-30-13-17-32(18-14-30)25-54-28(2)50-40-42(54)34-8-4-6-10-36(34)52-44(40)46/h4-11,13-20,27H,12,21-26H2,1-3H3,(H2,46,52)(H2,47,53)(H,48,56)(H,49,57)
InChIKeyWGQLNNMEROFVKT-UHFFFAOYSA-N
XLogP7.10
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide
CID 134506273
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide
CID 126540605
N-[3-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)propyl]butanamide
CID 23512673
N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-2-methylpropanamide
CID 23512692
tert-butyl N-[[4-[[4-amino-2-(hydroxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
CID 164926492
3-amino-N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-(propanoylamino)propanamide
CID 172627056
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
1-[[4-(aminomethyl)phenyl]methyl]-2-methylimidazo[4,5-c]quinoline-4,8-diamine
CID 126540608
3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155178443
[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid
CID 71009411
N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2-ethylpentanediamide;6-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]anilino]-2-ethyl-5-oxohexanamide
CID 162004603
N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide
CID 157112375

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide?
The IUPAC name of N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide (CID 130419601) is N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide.
What is the SMILES notation for N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide?
The canonical SMILES for N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide is Cc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCC(C)CC(=O)NCc2ccc(Cn3c(C)nc4c(N)nc5ccccc5c43)cc2)cc1.
What is the InChIKey of N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide?
The InChIKey is WGQLNNMEROFVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N10O2/c1-27(22-39(57)49-24-31-15-19-33(20-16-31)26-55-29(3)51-41-43(55)35-9-5-7-11-37(35)53-45(41)47)12-21-38(56)48-23-30-13-17-32(18-14-30)25-54-28(2)50-40-42(54)34-8-4-6-10-36(34)52-44(40)46/h4-11,13-20,27H,12,21-26H2,1-3H3,(H2,46,52)(H2,47,53)(H,48,56)(H,49,57).
What are the key properties of N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide?
N,N'-bis[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide has a molecular weight of 758.93 g/mol, XLogP of 7.10, 13 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-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-methylhexanediamide is sourced from PubChem (CID 130419601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).