(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C28H35N9O5 — CID 155918323

About (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155918323) has the molecular formula C28H35N9O5 and a molecular weight of 577.65 g/mol. Its IUPAC name is (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155918323
• Molecular Formula: C28H35N9O5
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.28
• IUPAC Name: (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: COc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C4CC4)nn3C)C[C@H]21
• InChI: InChI=1S/C28H35N9O5/c1-34-23(13-22(31-34)18-4-5-18)28(40)36-14-20-19-6-7-24(41-2)25(12-19)42-11-10-35(26(38)16-37-17-30-32-33-37)9-3-8-29-27(39)21(20)15-36/h6-7,12-13,17-18,20-21H,3-5,8-11,14-16H2,1-2H3,(H,29,39)/t20-,21+/m1/s1
• InChIKey: PTCVPHIHAOPSNW-RTWAWAEBSA-N
• XLogP: 0.58
• TPSA: 149.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155918323) is (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1ccc2cc1OCCN(C(=O)Cn1cnnn1)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C4CC4)nn3C)C[C@H]21.

What is the InChIKey of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is PTCVPHIHAOPSNW-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H35N9O5/c1-34-23(13-22(31-34)18-4-5-18)28(40)36-14-20-19-6-7-24(41-2)25(12-19)42-11-10-35(26(38)16-37-17-30-32-33-37)9-3-8-29-27(39)21(20)15-36/h6-7,12-13,17-18,20-21H,3-5,8-11,14-16H2,1-2H3,(H,29,39)/t20-,21+/m1/s1.

What are the key properties of (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 577.65 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).