methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate

C86H90N16O12 — CID 136949966

IUPACmethyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCN(C)C(=O)CN(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3nc(C(=O)OC)ccc23)cc1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2n1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)CCC(=O)N(C)C)cc3)c3ccccc3)c(O)[nH]c2n1
InChIInChI=1S/C30H32N6O4.2C28H29N5O4/c1-34-15-17-36(18-16-34)19-25(37)35(2)22-11-9-21(10-12-22)31-27(20-7-5-4-6-8-20)26-23-13-14-24(30(39)40-3)32-28(23)33-29(26)38;1-32(2)23(34)16-17-33(3)20-12-10-19(11-13-20)29-25(18-8-6-5-7-9-18)24-21-14-15-22(28(36)37-4)30-26(21)31-27(24)35;1-5-32(2)23(34)17-33(3)20-13-11-19(12-14-20)29-25(18-9-7-6-8-10-18)24-21-15-16-22(28(36)37-4)30-26(21)31-27(24)35/h4-14,38H,15-19H2,1-3H3,(H,32,33);5-15,35H,16-17H2,1-4H3,(H,30,31);6-16,35H,5,17H2,1-4H3,(H,30,31)/b31-27+;2*29-25+
InChIKeyUXVZCQPKRYZBKD-UKJWABPBSA-N
MW1539.77 g/mol
LogP11.71
Rot. Bonds23

About methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate

methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 136949966) has the molecular formula C86H90N16O12 and a molecular weight of 1539.77 g/mol. Its IUPAC name is methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID136949966
Molecular FormulaC86H90N16O12
Molecular Weight1539.77 g/mol
Exact Mass1538.69
IUPAC Namemethyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCN(C)C(=O)CN(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3nc(C(=O)OC)ccc23)cc1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2n1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)CCC(=O)N(C)C)cc3)c3ccccc3)c(O)[nH]c2n1
InChIInChI=1S/C30H32N6O4.2C28H29N5O4/c1-34-15-17-36(18-16-34)19-25(37)35(2)22-11-9-21(10-12-22)31-27(20-7-5-4-6-8-20)26-23-13-14-24(30(39)40-3)32-28(23)33-29(26)38;1-32(2)23(34)16-17-33(3)20-12-10-19(11-13-20)29-25(18-8-6-5-7-9-18)24-21-14-15-22(28(36)37-4)30-26(21)31-27(24)35;1-5-32(2)23(34)17-33(3)20-13-11-19(12-14-20)29-25(18-9-7-6-8-10-18)24-21-15-16-22(28(36)37-4)30-26(21)31-27(24)35/h4-14,38H,15-19H2,1-3H3,(H,32,33);5-15,35H,16-17H2,1-4H3,(H,30,31);6-16,35H,5,17H2,1-4H3,(H,30,31)/b31-27+;2*29-25+
InChIKeyUXVZCQPKRYZBKD-UKJWABPBSA-N
XLogP11.71
TPSA336.60 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001539.77
LogP ≤ 511.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate (CID 136949966) is methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate is CCN(C)C(=O)CN(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3nc(C(=O)OC)ccc23)cc1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2n1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)CCC(=O)N(C)C)cc3)c3ccccc3)c(O)[nH]c2n1.
What is the InChIKey of methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is UXVZCQPKRYZBKD-UKJWABPBSA-N. The full InChI is InChI=1S/C30H32N6O4.2C28H29N5O4/c1-34-15-17-36(18-16-34)19-25(37)35(2)22-11-9-21(10-12-22)31-27(20-7-5-4-6-8-20)26-23-13-14-24(30(39)40-3)32-28(23)33-29(26)38;1-32(2)23(34)16-17-33(3)20-12-10-19(11-13-20)29-25(18-8-6-5-7-9-18)24-21-14-15-22(28(36)37-4)30-26(21)31-27(24)35;1-5-32(2)23(34)17-33(3)20-13-11-19(12-14-20)29-25(18-9-7-6-8-10-18)24-21-15-16-22(28(36)37-4)30-26(21)31-27(24)35/h4-14,38H,15-19H2,1-3H3,(H,32,33);5-15,35H,16-17H2,1-4H3,(H,30,31);6-16,35H,5,17H2,1-4H3,(H,30,31)/b31-27+;2*29-25+.
What are the key properties of methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate?
methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 1539.77 g/mol, XLogP of 11.71, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[3-(dimethylamino)-3-oxopropyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 3-[N-[4-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 136949966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).