N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C32H29N3O5 — CID 21370303

IUPACN-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C/C23c4ccccc4C(c4ccccc42)C2C(=O)N(Cc4ccccc4)C(=O)C23)OCCO1
InChIInChI=1S/C32H29N3O5/c1-31(39-15-16-40-31)17-25(36)34-33-19-32-23-13-7-5-11-21(23)26(22-12-6-8-14-24(22)32)27-28(32)30(38)35(29(27)37)18-20-9-3-2-4-10-20/h2-14,19,26-28H,15-18H2,1H3,(H,34,36)/b33-19+
InChIKeyHLHKRCDLTNTBPZ-HNSNBQBZSA-N
MW535.60 g/mol
LogP3.49
Rot. Bonds6

About N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 21370303) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID21370303
Molecular FormulaC32H29N3O5
Molecular Weight535.60 g/mol
Exact Mass535.21
IUPAC NameN-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C/C23c4ccccc4C(c4ccccc42)C2C(=O)N(Cc4ccccc4)C(=O)C23)OCCO1
InChIInChI=1S/C32H29N3O5/c1-31(39-15-16-40-31)17-25(36)34-33-19-32-23-13-7-5-11-21(23)26(22-12-6-8-14-24(22)32)27-28(32)30(38)35(29(27)37)18-20-9-3-2-4-10-20/h2-14,19,26-28H,15-18H2,1H3,(H,34,36)/b33-19+
InChIKeyHLHKRCDLTNTBPZ-HNSNBQBZSA-N
XLogP3.49
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide 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-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 21370303) is N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)N/N=C/C23c4ccccc4C(c4ccccc42)C2C(=O)N(Cc4ccccc4)C(=O)C23)OCCO1.
What is the InChIKey of N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is HLHKRCDLTNTBPZ-HNSNBQBZSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-31(39-15-16-40-31)17-25(36)34-33-19-32-23-13-7-5-11-21(23)26(22-12-6-8-14-24(22)32)27-28(32)30(38)35(29(27)37)18-20-9-3-2-4-10-20/h2-14,19,26-28H,15-18H2,1H3,(H,34,36)/b33-19+.
What are the key properties of N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 535.60 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 21370303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).