(10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile

C25H28N4O5 — CID 173496441

About (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile

(10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile (PubChem CID 173496441) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile.

Molecular Properties

• Compound Name: (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
• PubChem CID: 173496441
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](CN)N1C(C2)C2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N
• InChI: InChI=1S/C25H28N4O5/c1-10-5-12-6-14-16(8-26)29-15(20(28-14)18(12)22(31)24(10)33-3)7-13-19(17(29)9-27)23(32)25(34-4)11(2)21(13)30/h5,14-17,20,28,31H,6-7,9,27H2,1-4H3/t14-,15?,16+,17+,20?/m1/s1
• InChIKey: NUSKFQDJHYUJEZ-QLARPANUSA-N
• XLogP: 0.94
• TPSA: 137.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The IUPAC name of (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile (CID 173496441) is (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile.

What is the SMILES notation for (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The canonical SMILES for (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile is COC1=C(C)C(=O)C2=C(C1=O)[C@H](CN)N1C(C2)C2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N.

What is the InChIKey of (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The InChIKey is NUSKFQDJHYUJEZ-QLARPANUSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-10-5-12-6-14-16(8-26)29-15(20(28-14)18(12)22(31)24(10)33-3)7-13-19(17(29)9-27)23(32)25(34-4)11(2)21(13)30/h5,14-17,20,28,31H,6-7,9,27H2,1-4H3/t14-,15?,16+,17+,20?/m1/s1.

What are the key properties of (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

(10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile has a molecular weight of 464.52 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12R,13R)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17-dimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile is sourced from PubChem (CID 173496441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).