(19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide

C30H28N4O4 — CID 140511004

About (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide

(19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide (PubChem CID 140511004) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide.

Molecular Properties

• Compound Name: (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide
• PubChem CID: 140511004
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide
• SMILES: CCCc1ccc(/N=C(\N)C2OC(=O)[C@](O)(CC)c3cc4n(c(=O)c32)Cc2cc3ccccc3nc2-4)cc1
• InChI: InChI=1S/C30H28N4O4/c1-3-7-17-10-12-20(13-11-17)32-27(31)26-24-21(30(37,4-2)29(36)38-26)15-23-25-19(16-34(23)28(24)35)14-18-8-5-6-9-22(18)33-25/h5-6,8-15,26,37H,3-4,7,16H2,1-2H3,(H2,31,32)/t26?,30-/m0/s1
• InChIKey: WZUWTBPQYPLDHX-WSXWNZDHSA-N
• XLogP: 4.26
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide?

The IUPAC name of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide (CID 140511004) is (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide.

What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide?

The canonical SMILES for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide is CCCc1ccc(/N=C(\N)C2OC(=O)[C@](O)(CC)c3cc4n(c(=O)c32)Cc2cc3ccccc3nc2-4)cc1.

What is the InChIKey of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide?

The InChIKey is WZUWTBPQYPLDHX-WSXWNZDHSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-3-7-17-10-12-20(13-11-17)32-27(31)26-24-21(30(37,4-2)29(36)38-26)15-23-25-19(16-34(23)28(24)35)14-18-8-5-6-9-22(18)33-25/h5-6,8-15,26,37H,3-4,7,16H2,1-2H3,(H2,31,32)/t26?,30-/m0/s1.

What are the key properties of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide?

(19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide has a molecular weight of 508.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-N'-(4-propylphenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-16-carboximidamide is sourced from PubChem (CID 140511004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).