(2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C29H31N9O4 — CID 155912921

About (2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155912921) has the molecular formula C29H31N9O4 and a molecular weight of 569.63 g/mol. Its IUPAC name is (2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-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-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155912921
• Molecular Formula: C29H31N9O4
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.25
• IUPAC Name: (2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: O=C1NCCCN(C(=O)CCn2cnnn2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cnc4ccccc4n3)C[C@H]12
• InChI: InChI=1S/C29H31N9O4/c39-27(9-12-38-19-32-34-35-38)36-11-4-10-30-28(40)23-18-37(17-22(23)20-5-3-6-21(15-20)42-14-13-36)29(41)26-16-31-24-7-1-2-8-25(24)33-26/h1-3,5-8,15-16,19,22-23H,4,9-14,17-18H2,(H,30,40)/t22-,23+/m1/s1
• InChIKey: USBMWRBPBUFCPJ-PKTZIBPZSA-N
• XLogP: 1.29
• TPSA: 148.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-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-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155912921) is (2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-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-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-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-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCCN(C(=O)CCn2cnnn2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cnc4ccccc4n3)C[C@H]12.

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

The InChIKey is USBMWRBPBUFCPJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H31N9O4/c39-27(9-12-38-19-32-34-35-38)36-11-4-10-30-28(40)23-18-37(17-22(23)20-5-3-6-21(15-20)42-14-13-36)29(41)26-16-31-24-7-1-2-8-25(24)33-26/h1-3,5-8,15-16,19,22-23H,4,9-14,17-18H2,(H,30,40)/t22-,23+/m1/s1.

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

(2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 569.63 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155912921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).