N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide

C27H28N4O4 — CID 3678141

About N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide

N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide (PubChem CID 3678141) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
• PubChem CID: 3678141
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC2CCCC2)C(=O)C31C
• InChI: InChI=1S/C27H28N4O4/c1-27-23-18(20-15-17(35-2)11-12-21(20)29-23)13-14-30(27)26(34)31(25(27)33)22-10-6-5-9-19(22)24(32)28-16-7-3-4-8-16/h5-6,9-12,15-16,29H,3-4,7-8,13-14H2,1-2H3,(H,28,32)
• InChIKey: QXXGSMWDVORRRD-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide?

The IUPAC name of N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide (CID 3678141) is N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide.

What is the SMILES notation for N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide?

The canonical SMILES for N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC2CCCC2)C(=O)C31C.

What is the InChIKey of N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide?

The InChIKey is QXXGSMWDVORRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27-23-18(20-15-17(35-2)11-12-21(20)29-23)13-14-30(27)26(34)31(25(27)33)22-10-6-5-9-19(22)24(32)28-16-7-3-4-8-16/h5-6,9-12,15-16,29H,3-4,7-8,13-14H2,1-2H3,(H,28,32).

What are the key properties of N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide?

N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide has a molecular weight of 472.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide is sourced from PubChem (CID 3678141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).