formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C54H56ClN13O6 — CID 91084920

IUPACformaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESC=O.[C-]#[N+]C1=C(C#N)c2nc(C)nn2/C1=N/c1ccc2c(c1)CCCN2C.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl
InChIInChI=1S/C35H39ClN6O5.C18H15N7.CH2O/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-11-21-17-14(10-19)16(20-2)18(25(17)23-11)22-13-6-7-15-12(9-13)5-4-8-24(15)3;1-2/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;6-7,9H,4-5,8H2,1,3H3;1H2/b38-34+;22-18+;
InChIKeyCMRFLALTMUSYKK-DJUJXAHZSA-N
MW1018.58 g/mol
LogP9.33
Rot. Bonds12

About formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91084920) has the molecular formula C54H56ClN13O6 and a molecular weight of 1018.58 g/mol. Its IUPAC name is formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Nameformaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91084920
Molecular FormulaC54H56ClN13O6
Molecular Weight1018.58 g/mol
Exact Mass1017.42
IUPAC Nameformaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESC=O.[C-]#[N+]C1=C(C#N)c2nc(C)nn2/C1=N/c1ccc2c(c1)CCCN2C.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl
InChIInChI=1S/C35H39ClN6O5.C18H15N7.CH2O/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-11-21-17-14(10-19)16(20-2)18(25(17)23-11)22-13-6-7-15-12(9-13)5-4-8-24(15)3;1-2/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;6-7,9H,4-5,8H2,1,3H3;1H2/b38-34+;22-18+;
InChIKeyCMRFLALTMUSYKK-DJUJXAHZSA-N
XLogP9.33
TPSA204.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.58
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91084920) is formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is C=O.[C-]#[N+]C1=C(C#N)c2nc(C)nn2/C1=N/c1ccc2c(c1)CCCN2C.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl.
What is the InChIKey of formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is CMRFLALTMUSYKK-DJUJXAHZSA-N. The full InChI is InChI=1S/C35H39ClN6O5.C18H15N7.CH2O/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-11-21-17-14(10-19)16(20-2)18(25(17)23-11)22-13-6-7-15-12(9-13)5-4-8-24(15)3;1-2/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;6-7,9H,4-5,8H2,1,3H3;1H2/b38-34+;22-18+;.
What are the key properties of formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1018.58 g/mol, XLogP of 9.33, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;6-isocyano-2-methyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)imino]pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91084920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).