(4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C26H37ClN4O5 — CID 133067458

About (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133067458) has the molecular formula C26H37ClN4O5 and a molecular weight of 521.06 g/mol. Its IUPAC name is (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133067458
• Molecular Formula: C26H37ClN4O5
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.25
• IUPAC Name: (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(=O)N1CCC(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)CC1
• InChI: InChI=1S/C26H37ClN4O5/c1-17(2)22-16-36-23-7-6-20(27)14-21(23)25(34)28-10-4-5-11-31(15-24(33)29-22)26(35)19-8-12-30(13-9-19)18(3)32/h6-7,14,17,19,22H,4-5,8-13,15-16H2,1-3H3,(H,28,34)(H,29,33)/t22-/m1/s1
• InChIKey: AKAWUQFEHGBUOZ-JOCHJYFZSA-N
• XLogP: 2.47
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133067458) is (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(=O)N1CCC(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)CC1.

What is the InChIKey of (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is AKAWUQFEHGBUOZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H37ClN4O5/c1-17(2)22-16-36-23-7-6-20(27)14-21(23)25(34)28-10-4-5-11-31(15-24(33)29-22)26(35)19-8-12-30(13-9-19)18(3)32/h6-7,14,17,19,22H,4-5,8-13,15-16H2,1-3H3,(H,28,34)(H,29,33)/t22-/m1/s1.

What are the key properties of (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 521.06 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133067458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).