1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)

C72H113N21O5 — CID 158369601

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)
SMILESCNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.COCCc1nc2c(N)nc3c(c2n1CCCCNC(=O)Nc1ccccc1)CCCC3
InChIInChI=1S/C24H32N6O2.3C16H27N5O/c1-32-16-13-20-29-21-22(18-11-5-6-12-19(18)28-23(21)25)30(20)15-8-7-14-26-24(31)27-17-9-3-2-4-10-17;3*1-11-12(2)19-16(17)14-15(11)21(9-6-5-8-18-3)13(20-14)7-10-22-4/h2-4,9-10H,5-8,11-16H2,1H3,(H2,25,28)(H2,26,27,31);3*18H,5-10H2,1-4H3,(H2,17,19)
InChIKeyGULIAYXJTCFNIH-UHFFFAOYSA-N
MW1352.84 g/mol
LogP9.14
Rot. Bonds33

About 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)

1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine) (PubChem CID 158369601) has the molecular formula C72H113N21O5 and a molecular weight of 1352.84 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine).

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)
PubChem CID158369601
Molecular FormulaC72H113N21O5
Molecular Weight1352.84 g/mol
Exact Mass1351.92
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)
SMILESCNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.COCCc1nc2c(N)nc3c(c2n1CCCCNC(=O)Nc1ccccc1)CCCC3
InChIInChI=1S/C24H32N6O2.3C16H27N5O/c1-32-16-13-20-29-21-22(18-11-5-6-12-19(18)28-23(21)25)30(20)15-8-7-14-26-24(31)27-17-9-3-2-4-10-17;3*1-11-12(2)19-16(17)14-15(11)21(9-6-5-8-18-3)13(20-14)7-10-22-4/h2-4,9-10H,5-8,11-16H2,1H3,(H2,25,28)(H2,26,27,31);3*18H,5-10H2,1-4H3,(H2,17,19)
InChIKeyGULIAYXJTCFNIH-UHFFFAOYSA-N
XLogP9.14
TPSA341.06 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001352.84
LogP ≤ 59.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine) with MolForge

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Related Compounds

N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine
CID 56954616
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
CID 56954729
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
CID 56954730
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]dodecanediamide
CID 56954831
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine
CID 56954615
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)decane-1,10-diamine
CID 56954617
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine
CID 56954728
1-[4-[4-Amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea
CID 18616839
1-[4-[4-Amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 22985801
1-[4-[4-Amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22985802
2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one
CID 143306646
2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one
CID 143306656

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine) (CID 158369601) is 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine).
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine) is CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.CNCCCCn1c(CCOC)nc2c(N)nc(C)c(C)c21.COCCc1nc2c(N)nc3c(c2n1CCCCNC(=O)Nc1ccccc1)CCCC3.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)?
The InChIKey is GULIAYXJTCFNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.3C16H27N5O/c1-32-16-13-20-29-21-22(18-11-5-6-12-19(18)28-23(21)25)30(20)15-8-7-14-26-24(31)27-17-9-3-2-4-10-17;3*1-11-12(2)19-16(17)14-15(11)21(9-6-5-8-18-3)13(20-14)7-10-22-4/h2-4,9-10H,5-8,11-16H2,1H3,(H2,25,28)(H2,26,27,31);3*18H,5-10H2,1-4H3,(H2,17,19).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine)?
1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine) has a molecular weight of 1352.84 g/mol, XLogP of 9.14, 33 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylurea;tris(2-(2-methoxyethyl)-6,7-dimethyl-1-[4-(methylamino)butyl]imidazo[4,5-c]pyridin-4-amine) is sourced from PubChem (CID 158369601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).