N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide

C53H58N10O9 — CID 162661658

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)c1
InChIInChI=1S/C53H58N10O9/c1-4-43(64)55-34-15-13-16-36(30-34)62-47(68)29-33(2)38-32-54-53(59-49(38)62)57-39-22-21-35(31-42(39)72-3)60-25-27-61(28-26-60)46(67)20-12-10-8-6-5-7-9-11-19-44(65)56-40-18-14-17-37-48(40)52(71)63(51(37)70)41-23-24-45(66)58-50(41)69/h4,13-18,21-22,29-32,41H,1,5-12,19-20,23-28H2,2-3H3,(H,55,64)(H,56,65)(H,54,57,59)(H,58,66,69)
InChIKeyJYBLMIXCGVMISV-UHFFFAOYSA-N
MW979.11 g/mol
LogP6.56
Rot. Bonds20

About N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide (PubChem CID 162661658) has the molecular formula C53H58N10O9 and a molecular weight of 979.11 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide
PubChem CID162661658
Molecular FormulaC53H58N10O9
Molecular Weight979.11 g/mol
Exact Mass978.44
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)c1
InChIInChI=1S/C53H58N10O9/c1-4-43(64)55-34-15-13-16-36(30-34)62-47(68)29-33(2)38-32-54-53(59-49(38)62)57-39-22-21-35(31-42(39)72-3)60-25-27-61(28-26-60)46(67)20-12-10-8-6-5-7-9-11-19-44(65)56-40-18-14-17-37-48(40)52(71)63(51(37)70)41-23-24-45(66)58-50(41)69/h4,13-18,21-22,29-32,41H,1,5-12,19-20,23-28H2,2-3H3,(H,55,64)(H,56,65)(H,54,57,59)(H,58,66,69)
InChIKeyJYBLMIXCGVMISV-UHFFFAOYSA-N
XLogP6.56
TPSA234.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.11
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide 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 N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide (CID 162661658) is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)c1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide?
The InChIKey is JYBLMIXCGVMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N10O9/c1-4-43(64)55-34-15-13-16-36(30-34)62-47(68)29-33(2)38-32-54-53(59-49(38)62)57-39-22-21-35(31-42(39)72-3)60-25-27-61(28-26-60)46(67)20-12-10-8-6-5-7-9-11-19-44(65)56-40-18-14-17-37-48(40)52(71)63(51(37)70)41-23-24-45(66)58-50(41)69/h4,13-18,21-22,29-32,41H,1,5-12,19-20,23-28H2,2-3H3,(H,55,64)(H,56,65)(H,54,57,59)(H,58,66,69).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide has a molecular weight of 979.11 g/mol, XLogP of 6.56, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-12-[4-[3-methoxy-4-[[5-methyl-7-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-12-oxododecanamide is sourced from PubChem (CID 162661658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).