2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide

C35H29N3O5 — CID 124559023

About 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide (PubChem CID 124559023) has the molecular formula C35H29N3O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide.

Molecular Properties

• Compound Name: 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide
• PubChem CID: 124559023
• Molecular Formula: C35H29N3O5
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide
• SMILES: CC1(CC(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]23)OCCO1
• InChI: InChI=1S/C35H29N3O5/c1-34(42-17-18-43-34)19-28(39)37-36-20-35-25-14-6-4-12-23(25)29(24-13-5-7-15-26(24)35)30-31(35)33(41)38(32(30)40)27-16-8-10-21-9-2-3-11-22(21)27/h2-16,20,29-31H,17-19H2,1H3,(H,37,39)/b36-20-/t29?,30-,31-,35?/m1/s1
• InChIKey: GWBLKWZLBRXQMI-AECKAXJTSA-N
• XLogP: 4.65
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide?

The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide (CID 124559023) is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide.

What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide?

The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide is CC1(CC(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]23)OCCO1.

What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide?

The InChIKey is GWBLKWZLBRXQMI-AECKAXJTSA-N. The full InChI is InChI=1S/C35H29N3O5/c1-34(42-17-18-43-34)19-28(39)37-36-20-35-25-14-6-4-12-23(25)29(24-13-5-7-15-26(24)35)30-31(35)33(41)38(32(30)40)27-16-8-10-21-9-2-3-11-22(21)27/h2-16,20,29-31H,17-19H2,1H3,(H,37,39)/b36-20-/t29?,30-,31-,35?/m1/s1.

What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide?

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide has a molecular weight of 571.63 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[(15S,19R)-17-naphthalen-1-yl-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]acetamide is sourced from PubChem (CID 124559023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).