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

C44H42N8O10 — CID 164946937

IUPACN-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O
InChIInChI=1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)
InChIKeyKIWZYPNBTSXEET-UHFFFAOYSA-N
MW842.87 g/mol
LogP3.21
Rot. Bonds15

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

N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 164946937) has the molecular formula C44H42N8O10 and a molecular weight of 842.87 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID164946937
Molecular FormulaC44H42N8O10
Molecular Weight842.87 g/mol
Exact Mass842.30
IUPAC NameN-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O
InChIInChI=1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)
InChIKeyKIWZYPNBTSXEET-UHFFFAOYSA-N
XLogP3.21
TPSA225.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.87
LogP ≤ 53.21
H-Bond Donors ≤ 54
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-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-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-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 164946937) is N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O.
What is the InChIKey of N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is KIWZYPNBTSXEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56).
What are the key properties of N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 842.87 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[4-[[5-[3-[[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propoxy]-2-pyridinyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 164946937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).