N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide

C43H42N8O10 — CID 164946938

IUPACN-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)N(Cc1ccc(C(=O)Nc2ccc(OCCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C43H42N8O10/c1-24(2)50(41(57)27-11-13-30-33(19-27)61-23-37(54)47-30)22-25-7-9-26(10-8-25)39(55)48-34-15-12-28(20-46-34)60-18-4-17-44-36(53)21-45-31-6-3-5-29-38(31)43(59)51(42(29)58)32-14-16-35(52)49-40(32)56/h3,5-13,15,19-20,24,32,45H,4,14,16-18,21-23H2,1-2H3,(H,44,53)(H,47,54)(H,46,48,55)(H,49,52,56)
InChIKeyVTGRUIVPTAQSPY-UHFFFAOYSA-N
MW830.85 g/mol
LogP3.11
Rot. Bonds15

About N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 164946938) has the molecular formula C43H42N8O10 and a molecular weight of 830.85 g/mol. Its IUPAC name is N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide
PubChem CID164946938
Molecular FormulaC43H42N8O10
Molecular Weight830.85 g/mol
Exact Mass830.30
IUPAC NameN-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide
SMILESCC(C)N(Cc1ccc(C(=O)Nc2ccc(OCCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C43H42N8O10/c1-24(2)50(41(57)27-11-13-30-33(19-27)61-23-37(54)47-30)22-25-7-9-26(10-8-25)39(55)48-34-15-12-28(20-46-34)60-18-4-17-44-36(53)21-45-31-6-3-5-29-38(31)43(59)51(42(29)58)32-14-16-35(52)49-40(32)56/h3,5-13,15,19-20,24,32,45H,4,14,16-18,21-23H2,1-2H3,(H,44,53)(H,47,54)(H,46,48,55)(H,49,52,56)
InChIKeyVTGRUIVPTAQSPY-UHFFFAOYSA-N
XLogP3.11
TPSA234.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.85
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide 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-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide (CID 164946938) is N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide is CC(C)N(Cc1ccc(C(=O)Nc2ccc(OCCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is VTGRUIVPTAQSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N8O10/c1-24(2)50(41(57)27-11-13-30-33(19-27)61-23-37(54)47-30)22-25-7-9-26(10-8-25)39(55)48-34-15-12-28(20-46-34)60-18-4-17-44-36(53)21-45-31-6-3-5-29-38(31)43(59)51(42(29)58)32-14-16-35(52)49-40(32)56/h3,5-13,15,19-20,24,32,45H,4,14,16-18,21-23H2,1-2H3,(H,44,53)(H,47,54)(H,46,48,55)(H,49,52,56).
What are the key properties of N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide?
N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 830.85 g/mol, XLogP of 3.11, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-[3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 164946938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).