N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C33H45N5O6 — CID 123209604

IUPACN-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C54CC4C)c3)N2C1=O
InChIInChI=1S/C33H45N5O6/c1-19-17-32(19)31(3)14-15-33(32,44-30(31)43)29(42)36-22-9-7-8-21(16-22)18-35-27(40)25-13-12-23-10-5-6-11-24(28(41)38(23)25)37-26(39)20(2)34-4/h7-9,16,19-20,23-25,34H,5-6,10-15,17-18H2,1-4H3,(H,35,40)(H,36,42)(H,37,39)
InChIKeyHEUWCHZUNUDGNO-UHFFFAOYSA-N
MW607.75 g/mol
LogP2.39
Rot. Bonds8

About N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 123209604) has the molecular formula C33H45N5O6 and a molecular weight of 607.75 g/mol. Its IUPAC name is N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID123209604
Molecular FormulaC33H45N5O6
Molecular Weight607.75 g/mol
Exact Mass607.34
IUPAC NameN-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C54CC4C)c3)N2C1=O
InChIInChI=1S/C33H45N5O6/c1-19-17-32(19)31(3)14-15-33(32,44-30(31)43)29(42)36-22-9-7-8-21(16-22)18-35-27(40)25-13-12-23-10-5-6-11-24(28(41)38(23)25)37-26(39)20(2)34-4/h7-9,16,19-20,23-25,34H,5-6,10-15,17-18H2,1-4H3,(H,35,40)(H,36,42)(H,37,39)
InChIKeyHEUWCHZUNUDGNO-UHFFFAOYSA-N
XLogP2.39
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 123209604) is N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(NC(=O)C45CCC(C)(C(=O)O4)C54CC4C)c3)N2C1=O.
What is the InChIKey of N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is HEUWCHZUNUDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O6/c1-19-17-32(19)31(3)14-15-33(32,44-30(31)43)29(42)36-22-9-7-8-21(16-22)18-35-27(40)25-13-12-23-10-5-6-11-24(28(41)38(23)25)37-26(39)20(2)34-4/h7-9,16,19-20,23-25,34H,5-6,10-15,17-18H2,1-4H3,(H,35,40)(H,36,42)(H,37,39).
What are the key properties of N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 607.75 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2',4-dimethyl-3-oxospiro[2-oxabicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-carbonyl)amino]phenyl]methyl]-6-[2-(methylamino)propanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 123209604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).