ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate

C30H36BrClN4O7 — CID 135423405

IUPACethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C\O)c1c2c(Cl)nc(N3CCC(NC(=O)OC(C)(C)C)C3)c(Br)c2cn1Cc1ccc(OC)cc1OC
InChIInChI=1S/C30H36BrClN4O7/c1-7-42-28(38)21(16-37)25-23-20(15-36(25)13-17-8-9-19(40-5)12-22(17)41-6)24(31)27(34-26(23)32)35-11-10-18(14-35)33-29(39)43-30(2,3)4/h8-9,12,15-16,18,37H,7,10-11,13-14H2,1-6H3,(H,33,39)/b21-16-
InChIKeyNNMDWGAZNDZDRF-PGMHBOJBSA-N
MW680.00 g/mol
LogP6.08
Rot. Bonds9

About ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate

ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate (PubChem CID 135423405) has the molecular formula C30H36BrClN4O7 and a molecular weight of 680.00 g/mol. Its IUPAC name is ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate
PubChem CID135423405
Molecular FormulaC30H36BrClN4O7
Molecular Weight680.00 g/mol
Exact Mass678.15
IUPAC Nameethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C\O)c1c2c(Cl)nc(N3CCC(NC(=O)OC(C)(C)C)C3)c(Br)c2cn1Cc1ccc(OC)cc1OC
InChIInChI=1S/C30H36BrClN4O7/c1-7-42-28(38)21(16-37)25-23-20(15-36(25)13-17-8-9-19(40-5)12-22(17)41-6)24(31)27(34-26(23)32)35-11-10-18(14-35)33-29(39)43-30(2,3)4/h8-9,12,15-16,18,37H,7,10-11,13-14H2,1-6H3,(H,33,39)/b21-16-
InChIKeyNNMDWGAZNDZDRF-PGMHBOJBSA-N
XLogP6.08
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.00
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate
CID 137060570
ethyl 4-bromo-1-chloro-6-[(2,4-dimethoxyphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-oxo-5H-pyrido[4,3-c]azepine-8-carboxylate
CID 11181495

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate (CID 135423405) is ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C\O)c1c2c(Cl)nc(N3CCC(NC(=O)OC(C)(C)C)C3)c(Br)c2cn1Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate?
The InChIKey is NNMDWGAZNDZDRF-PGMHBOJBSA-N. The full InChI is InChI=1S/C30H36BrClN4O7/c1-7-42-28(38)21(16-37)25-23-20(15-36(25)13-17-8-9-19(40-5)12-22(17)41-6)24(31)27(34-26(23)32)35-11-10-18(14-35)33-29(39)43-30(2,3)4/h8-9,12,15-16,18,37H,7,10-11,13-14H2,1-6H3,(H,33,39)/b21-16-.
What are the key properties of ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate has a molecular weight of 680.00 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[7-bromo-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrrolo[3,4-c]pyridin-3-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135423405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).