(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid

C31H37N9O6 — CID 155972101

About (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid

(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid (PubChem CID 155972101) has the molecular formula C31H37N9O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid.

Molecular Properties

• Compound Name: (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid
• PubChem CID: 155972101
• Molecular Formula: C31H37N9O6
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.29
• IUPAC Name: (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid
• SMILES: COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(c1ccnc(N)n1)CCNC2=O.O=CO
• InChI: InChI=1S/C30H35N9O4.CH2O2/c1-19(2)26-28-36-27(20-7-5-4-6-8-20)37-39(28)15-16-43-23-17-21(9-10-22(23)42-3)29(41)32-13-14-38(18-25(40)35-26)24-11-12-33-30(31)34-24;2-1-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,32,41)(H,35,40)(H2,31,33,34);1H,(H,2,3)/t26-;/m1./s1
• InChIKey: DTUCSHNUEYYXCR-UFTMZEDQSA-N
• XLogP: 2.17
• TPSA: 199.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?

The IUPAC name of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid (CID 155972101) is (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid.

What is the SMILES notation for (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?

The canonical SMILES for (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid is COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(c1ccnc(N)n1)CCNC2=O.O=CO.

What is the InChIKey of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?

The InChIKey is DTUCSHNUEYYXCR-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H35N9O4.CH2O2/c1-19(2)26-28-36-27(20-7-5-4-6-8-20)37-39(28)15-16-43-23-17-21(9-10-22(23)42-3)29(41)32-13-14-38(18-25(40)35-26)24-11-12-33-30(31)34-24;2-1-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,32,41)(H,35,40)(H2,31,33,34);1H,(H,2,3)/t26-;/m1./s1.

What are the key properties of (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid?

(10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid has a molecular weight of 631.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-14-(2-aminopyrimidin-4-yl)-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione;formic acid is sourced from PubChem (CID 155972101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).