(5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C26H29N9O4 — CID 131933511

About (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131933511) has the molecular formula C26H29N9O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

• Compound Name: (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• PubChem CID: 131933511
• Molecular Formula: C26H29N9O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• SMILES: O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)c3cncnc3)CCN2C(=O)[C@H](Cc2ccccc2)N1
• InChI: InChI=1S/C26H29N9O4/c36-23-7-4-8-34-15-20(31-32-34)14-29-24(37)22-16-33(25(38)19-12-27-17-28-13-19)9-10-35(22)26(39)21(30-23)11-18-5-2-1-3-6-18/h1-3,5-6,12-13,15,17,21-22H,4,7-11,14,16H2,(H,29,37)(H,30,36)/t21-,22+/m0/s1
• InChIKey: IGFXEVJAYOQQMT-FCHUYYIVSA-N
• XLogP: -0.44
• TPSA: 155.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The IUPAC name of (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131933511) is (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

What is the SMILES notation for (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The canonical SMILES for (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)c3cncnc3)CCN2C(=O)[C@H](Cc2ccccc2)N1.

What is the InChIKey of (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The InChIKey is IGFXEVJAYOQQMT-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H29N9O4/c36-23-7-4-8-34-15-20(31-32-34)14-29-24(37)22-16-33(25(38)19-12-27-17-28-13-19)9-10-35(22)26(39)21(30-23)11-18-5-2-1-3-6-18/h1-3,5-6,12-13,15,17,21-22H,4,7-11,14,16H2,(H,29,37)(H,30,36)/t21-,22+/m0/s1.

What are the key properties of (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

(5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 531.58 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,12S)-12-benzyl-7-(pyrimidine-5-carbonyl)-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131933511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).