4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C48H51N11O5S — CID 144898165

IUPAC4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)=O)cc3)ccc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C28H32N6O3.C20H19N5O2S/c1-32-15-13-19(14-16-32)29-27(35)18-9-10-21(24(17-18)37-4)30-25-12-11-23-26(31-25)33(2)22-8-6-5-7-20(22)28(36)34(23)3;1-24-16-6-4-3-5-15(16)20(26)25(2)17-11-12-18(23-19(17)24)22-13-7-9-14(10-8-13)28(21)27/h5-12,17,19H,13-16H2,1-4H3,(H,29,35)(H,30,31);3-12H,21H2,1-2H3,(H,22,23)
InChIKeyLDDCJHREJLHVEM-UHFFFAOYSA-N
MW894.08 g/mol
LogP7.18
Rot. Bonds8

About 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 144898165) has the molecular formula C48H51N11O5S and a molecular weight of 894.08 g/mol. Its IUPAC name is 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID144898165
Molecular FormulaC48H51N11O5S
Molecular Weight894.08 g/mol
Exact Mass893.38
IUPAC Name4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)=O)cc3)ccc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C28H32N6O3.C20H19N5O2S/c1-32-15-13-19(14-16-32)29-27(35)18-9-10-21(24(17-18)37-4)30-25-12-11-23-26(31-25)33(2)22-8-6-5-7-20(22)28(36)34(23)3;1-24-16-6-4-3-5-15(16)20(26)25(2)17-11-12-18(23-19(17)24)22-13-7-9-14(10-8-13)28(21)27/h5-12,17,19H,13-16H2,1-4H3,(H,29,35)(H,30,31);3-12H,21H2,1-2H3,(H,22,23)
InChIKeyLDDCJHREJLHVEM-UHFFFAOYSA-N
XLogP7.18
TPSA181.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.08
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

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4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylethyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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4-tert-butyl-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
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CID 121412327
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785

Frequently Asked Questions

What is the IUPAC name of 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 144898165) is 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)=O)cc3)ccc21.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LDDCJHREJLHVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.C20H19N5O2S/c1-32-15-13-19(14-16-32)29-27(35)18-9-10-21(24(17-18)37-4)30-25-12-11-23-26(31-25)33(2)22-8-6-5-7-20(22)28(36)34(23)3;1-24-16-6-4-3-5-15(16)20(26)25(2)17-11-12-18(23-19(17)24)22-13-7-9-14(10-8-13)28(21)27/h5-12,17,19H,13-16H2,1-4H3,(H,29,35)(H,30,31);3-12H,21H2,1-2H3,(H,22,23).
What are the key properties of 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 894.08 g/mol, XLogP of 7.18, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]benzenesulfinamide;4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 144898165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).