2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide

C45H46N12O8 — CID 123285805

IUPAC2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN(c4oc(N5Cc6cc(OC)c(OC)cc6C5)nc4C(=O)Nc4cnccc4N4CCNCC4)CC3)co1)C2
InChIInChI=1S/C45H46N12O8/c1-61-30-5-4-27-25-57(42(60)31(27)20-30)45-51-34(26-64-45)40(58)49-32-21-47-9-7-36(32)54-14-16-55(17-15-54)43-39(41(59)50-33-22-48-8-6-35(33)53-12-10-46-11-13-53)52-44(65-43)56-23-28-18-37(62-2)38(63-3)19-29(28)24-56/h4-9,18-22,26,46H,10-17,23-25H2,1-3H3,(H,49,58)(H,50,59)
InChIKeyHMCGKBZQZSLTJE-UHFFFAOYSA-N
MW882.94 g/mol
LogP4.40
Rot. Bonds12

About 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide

2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide (PubChem CID 123285805) has the molecular formula C45H46N12O8 and a molecular weight of 882.94 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide
PubChem CID123285805
Molecular FormulaC45H46N12O8
Molecular Weight882.94 g/mol
Exact Mass882.36
IUPAC Name2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN(c4oc(N5Cc6cc(OC)c(OC)cc6C5)nc4C(=O)Nc4cnccc4N4CCNCC4)CC3)co1)C2
InChIInChI=1S/C45H46N12O8/c1-61-30-5-4-27-25-57(42(60)31(27)20-30)45-51-34(26-64-45)40(58)49-32-21-47-9-7-36(32)54-14-16-55(17-15-54)43-39(41(59)50-33-22-48-8-6-35(33)53-12-10-46-11-13-53)52-44(65-43)56-23-28-18-37(62-2)38(63-3)19-29(28)24-56/h4-9,18-22,26,46H,10-17,23-25H2,1-3H3,(H,49,58)(H,50,59)
InChIKeyHMCGKBZQZSLTJE-UHFFFAOYSA-N
XLogP4.40
TPSA209.03 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.94
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide (CID 123285805) is 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCN(c4oc(N5Cc6cc(OC)c(OC)cc6C5)nc4C(=O)Nc4cnccc4N4CCNCC4)CC3)co1)C2.
What is the InChIKey of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HMCGKBZQZSLTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N12O8/c1-61-30-5-4-27-25-57(42(60)31(27)20-30)45-51-34(26-64-45)40(58)49-32-21-47-9-7-36(32)54-14-16-55(17-15-54)43-39(41(59)50-33-22-48-8-6-35(33)53-12-10-46-11-13-53)52-44(65-43)56-23-28-18-37(62-2)38(63-3)19-29(28)24-56/h4-9,18-22,26,46H,10-17,23-25H2,1-3H3,(H,49,58)(H,50,59).
What are the key properties of 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide?
2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide has a molecular weight of 882.94 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-5-[4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-oxazole-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 123285805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).