2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C38H43ClN10O6 — CID 177008075

IUPAC2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N(CCCO)C4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C38H43ClN10O6/c1-40-33(52)21-55-31-18-22-17-23(5-9-29(22)46(2)37(31)54)42-35-28(39)20-41-38(44-35)49(13-4-16-50)24-11-14-48(15-12-24)25-6-7-26-30(19-25)47(3)45-34(26)27-8-10-32(51)43-36(27)53/h5-7,9,17-20,24,27,50H,4,8,10-16,21H2,1-3H3,(H,40,52)(H,41,42,44)(H,43,51,53)
InChIKeyVBXWNYMMTGWGMY-UHFFFAOYSA-N
MW771.28 g/mol
LogP3.12
Rot. Bonds12

About 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 177008075) has the molecular formula C38H43ClN10O6 and a molecular weight of 771.28 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID177008075
Molecular FormulaC38H43ClN10O6
Molecular Weight771.28 g/mol
Exact Mass770.31
IUPAC Name2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N(CCCO)C4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C38H43ClN10O6/c1-40-33(52)21-55-31-18-22-17-23(5-9-29(22)46(2)37(31)54)42-35-28(39)20-41-38(44-35)49(13-4-16-50)24-11-14-48(15-12-24)25-6-7-26-30(19-25)47(3)45-34(26)27-8-10-32(51)43-36(27)53/h5-7,9,17-20,24,27,50H,4,8,10-16,21H2,1-3H3,(H,40,52)(H,41,42,44)(H,43,51,53)
InChIKeyVBXWNYMMTGWGMY-UHFFFAOYSA-N
XLogP3.12
TPSA188.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.28
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 177008075) is 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N(CCCO)C4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is VBXWNYMMTGWGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN10O6/c1-40-33(52)21-55-31-18-22-17-23(5-9-29(22)46(2)37(31)54)42-35-28(39)20-41-38(44-35)49(13-4-16-50)24-11-14-48(15-12-24)25-6-7-26-30(19-25)47(3)45-34(26)27-8-10-32(51)43-36(27)53/h5-7,9,17-20,24,27,50H,4,8,10-16,21H2,1-3H3,(H,40,52)(H,41,42,44)(H,43,51,53).
What are the key properties of 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 771.28 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-(3-hydroxypropyl)amino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 177008075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).