(2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C29H33N5O5 — CID 155915354

About (2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155915354) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155915354
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: (2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: COc1cc(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4cccn4C)CCOc4cccc(c4)[C@H]3C2)ccn1
• InChI: InChI=1S/C29H33N5O5/c1-32-12-4-8-25(32)29(37)33-13-5-10-31-27(35)24-19-34(28(36)21-9-11-30-26(17-21)38-2)18-23(24)20-6-3-7-22(16-20)39-15-14-33/h3-4,6-9,11-12,16-17,23-24H,5,10,13-15,18-19H2,1-2H3,(H,31,35)/t23-,24+/m1/s1
• InChIKey: NUVXPQBRBDKWMU-RPWUZVMVSA-N
• XLogP: 2.33
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155915354) is (2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1cc(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4cccn4C)CCOc4cccc(c4)[C@H]3C2)ccn1.

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

The InChIKey is NUVXPQBRBDKWMU-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-32-12-4-8-25(32)29(37)33-13-5-10-31-27(35)24-19-34(28(36)21-9-11-30-26(17-21)38-2)18-23(24)20-6-3-7-22(16-20)39-15-14-33/h3-4,6-9,11-12,16-17,23-24H,5,10,13-15,18-19H2,1-2H3,(H,31,35)/t23-,24+/m1/s1.

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

(2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 531.61 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155915354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).