tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C38H42N8O5 — CID 175771554

IUPACtert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1ccc(CN2Cc3c(-c4cc5cccnc5n4C(=O)OC(C)(C)C)ncc(Nc4ccc(N5CCN(C)CC5)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H42N8O5/c1-38(2,3)51-37(48)46-30(18-24-8-7-13-39-35(24)46)34-28-23-45(22-25-9-11-27(49-5)19-31(25)50-6)36(47)33(28)29(21-41-34)42-32-12-10-26(20-40-32)44-16-14-43(4)15-17-44/h7-13,18-21H,14-17,22-23H2,1-6H3,(H,40,42)
InChIKeyZAGKCWCZZFCOMX-UHFFFAOYSA-N
MW690.81 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 175771554) has the molecular formula C38H42N8O5 and a molecular weight of 690.81 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID175771554
Molecular FormulaC38H42N8O5
Molecular Weight690.81 g/mol
Exact Mass690.33
IUPAC Nametert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1ccc(CN2Cc3c(-c4cc5cccnc5n4C(=O)OC(C)(C)C)ncc(Nc4ccc(N5CCN(C)CC5)cn4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H42N8O5/c1-38(2,3)51-37(48)46-30(18-24-8-7-13-39-35(24)46)34-28-23-45(22-25-9-11-27(49-5)19-31(25)50-6)36(47)33(28)29(21-41-34)42-32-12-10-26(20-40-32)44-16-14-43(4)15-17-44/h7-13,18-21H,14-17,22-23H2,1-6H3,(H,40,42)
InChIKeyZAGKCWCZZFCOMX-UHFFFAOYSA-N
XLogP5.95
TPSA127.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 175771554) is tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN2Cc3c(-c4cc5cccnc5n4C(=O)OC(C)(C)C)ncc(Nc4ccc(N5CCN(C)CC5)cn4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ZAGKCWCZZFCOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O5/c1-38(2,3)51-37(48)46-30(18-24-8-7-13-39-35(24)46)34-28-23-45(22-25-9-11-27(49-5)19-31(25)50-6)36(47)33(28)29(21-41-34)42-32-12-10-26(20-40-32)44-16-14-43(4)15-17-44/h7-13,18-21H,14-17,22-23H2,1-6H3,(H,40,42).
What are the key properties of tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 690.81 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2,4-dimethoxyphenyl)methyl]-7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 175771554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).