(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione

C33H48N6O5 — CID 154813369

About (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione

(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione (PubChem CID 154813369) has the molecular formula C33H48N6O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione.

Molecular Properties

• Compound Name: (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
• PubChem CID: 154813369
• Molecular Formula: C33H48N6O5
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.37
• IUPAC Name: (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
• SMILES: CN1CCC(N[C@H]2C[C@H]3C(=O)NCc4ccccc4CC(=O)N4CC[C@@H](CC(=O)N5CCOCC5)[C@@H](CC(=O)N3C2)C4)CC1
• InChI: InChI=1S/C33H48N6O5/c1-36-9-7-27(8-10-36)35-28-19-29-33(43)34-20-25-5-3-2-4-23(25)16-31(41)38-11-6-24(17-30(40)37-12-14-44-15-13-37)26(21-38)18-32(42)39(29)22-28/h2-5,24,26-29,35H,6-22H2,1H3,(H,34,43)/t24-,26-,28-,29-/m0/s1
• InChIKey: RIGMCHMIKPUZMQ-COTPGQAASA-N
• XLogP: 0.62
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?

The IUPAC name of (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione (CID 154813369) is (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione.

What is the SMILES notation for (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?

The canonical SMILES for (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione is CN1CCC(N[C@H]2C[C@H]3C(=O)NCc4ccccc4CC(=O)N4CC[C@@H](CC(=O)N5CCOCC5)[C@@H](CC(=O)N3C2)C4)CC1.

What is the InChIKey of (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?

The InChIKey is RIGMCHMIKPUZMQ-COTPGQAASA-N. The full InChI is InChI=1S/C33H48N6O5/c1-36-9-7-27(8-10-36)35-28-19-29-33(43)34-20-25-5-3-2-4-23(25)16-31(41)38-11-6-24(17-30(40)37-12-14-44-15-13-37)26(21-38)18-32(42)39(29)22-28/h2-5,24,26-29,35H,6-22H2,1H3,(H,34,43)/t24-,26-,28-,29-/m0/s1.

What are the key properties of (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione?

(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione has a molecular weight of 608.78 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione is sourced from PubChem (CID 154813369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).