(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

C29H42N4O4 — CID 171135812

About (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 171135812) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

• Compound Name: (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• PubChem CID: 171135812
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
• SMILES: CN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)N4CCOCC4)[C@@H](C=CCOc4ccccc4C2)C3)CC1
• InChI: InChI=1S/C29H42N4O4/c1-30-11-9-26(10-12-30)33-21-25-5-2-3-7-27(25)37-16-4-6-24-20-32(29(35)22-33)13-8-23(24)19-28(34)31-14-17-36-18-15-31/h2-7,23-24,26H,8-22H2,1H3/t23-,24-/m0/s1
• InChIKey: RNVWSLPDKBZZGH-ZEQRLZLVSA-N
• XLogP: 2.24
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The IUPAC name of (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 171135812) is (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

What is the SMILES notation for (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The canonical SMILES for (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is CN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)N4CCOCC4)[C@@H](C=CCOc4ccccc4C2)C3)CC1.

What is the InChIKey of (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The InChIKey is RNVWSLPDKBZZGH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-30-11-9-26(10-12-30)33-21-25-5-2-3-7-27(25)37-16-4-6-24-20-32(29(35)22-33)13-8-23(24)19-28(34)31-14-17-36-18-15-31/h2-7,23-24,26H,8-22H2,1H3/t23-,24-/m0/s1.

What are the key properties of (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 510.68 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 171135812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).