sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate

C59H65N8NaO4 — CID 162265698

IUPACsodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate
SMILESCC(C)Cn1c(=O)[nH]c2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CCOC(=O)Nc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.C[O-].[Na+]
InChIInChI=1S/C30H34N4O2.C28H28N4O.CH3O.Na/c1-4-36-30(35)33-28-27(31-19-22(2)3)25-17-11-12-18-26(25)32-29(28)34(20-23-13-7-5-8-14-23)21-24-15-9-6-10-16-24;1-20(2)17-32-26-23-15-9-10-16-24(23)29-27(25(26)30-28(32)33)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-2;/h5-18,22H,4,19-21H2,1-3H3,(H,31,32)(H,33,35);3-16,20H,17-19H2,1-2H3,(H,30,33);1H3;/q;;-1;+1
InChIKeyZZWJFRRXOQPJOL-UHFFFAOYSA-N
MW973.21 g/mol
LogP8.80
Rot. Bonds17

About sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate

sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate (PubChem CID 162265698) has the molecular formula C59H65N8NaO4 and a molecular weight of 973.21 g/mol. Its IUPAC name is sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate.

Molecular Properties

Compound Namesodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate
PubChem CID162265698
Molecular FormulaC59H65N8NaO4
Molecular Weight973.21 g/mol
Exact Mass972.50
IUPAC Namesodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate
SMILESCC(C)Cn1c(=O)[nH]c2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CCOC(=O)Nc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.C[O-].[Na+]
InChIInChI=1S/C30H34N4O2.C28H28N4O.CH3O.Na/c1-4-36-30(35)33-28-27(31-19-22(2)3)25-17-11-12-18-26(25)32-29(28)34(20-23-13-7-5-8-14-23)21-24-15-9-6-10-16-24;1-20(2)17-32-26-23-15-9-10-16-24(23)29-27(25(26)30-28(32)33)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-2;/h5-18,22H,4,19-21H2,1-3H3,(H,31,32)(H,33,35);3-16,20H,17-19H2,1-2H3,(H,30,33);1H3;/q;;-1;+1
InChIKeyZZWJFRRXOQPJOL-UHFFFAOYSA-N
XLogP8.80
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.21
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate?
The IUPAC name of sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate (CID 162265698) is sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate.
What is the SMILES notation for sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate?
The canonical SMILES for sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate is CC(C)Cn1c(=O)[nH]c2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CCOC(=O)Nc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.C[O-].[Na+].
What is the InChIKey of sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate?
The InChIKey is ZZWJFRRXOQPJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.C28H28N4O.CH3O.Na/c1-4-36-30(35)33-28-27(31-19-22(2)3)25-17-11-12-18-26(25)32-29(28)34(20-23-13-7-5-8-14-23)21-24-15-9-6-10-16-24;1-20(2)17-32-26-23-15-9-10-16-24(23)29-27(25(26)30-28(32)33)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-2;/h5-18,22H,4,19-21H2,1-3H3,(H,31,32)(H,33,35);3-16,20H,17-19H2,1-2H3,(H,30,33);1H3;/q;;-1;+1.
What are the key properties of sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate?
sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate has a molecular weight of 973.21 g/mol, XLogP of 8.80, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(dibenzylamino)-1-(2-methylpropyl)-3H-imidazo[4,5-c]quinolin-2-one;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate is sourced from PubChem (CID 162265698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).