(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

C22H28N6O6 — CID 154566275

About (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (PubChem CID 154566275) has the molecular formula C22H28N6O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.

Molecular Properties

• Compound Name: (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
• PubChem CID: 154566275
• Molecular Formula: C22H28N6O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.21
• IUPAC Name: (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
• SMILES: Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1cn[nH]c1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
• InChI: InChI=1S/C22H28N6O6/c1-13-3-4-15-9-17(13)34-8-6-23-18(30)12-28(22(33)16-10-25-26-11-16)7-5-24-21(32)19(14(2)29)27-20(15)31/h3-4,9-11,14,19,29H,5-8,12H2,1-2H3,(H,23,30)(H,24,32)(H,25,26)(H,27,31)/t14-,19+/m1/s1
• InChIKey: PBHDFLHWRYHIPH-KUHUBIRLSA-N
• XLogP: -1.04
• TPSA: 165.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

The IUPAC name of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (CID 154566275) is (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.

What is the SMILES notation for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

The canonical SMILES for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1cn[nH]c1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.

What is the InChIKey of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

The InChIKey is PBHDFLHWRYHIPH-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H28N6O6/c1-13-3-4-15-9-17(13)34-8-6-23-18(30)12-28(22(33)16-10-25-26-11-16)7-5-24-21(32)19(14(2)29)27-20(15)31/h3-4,9-11,14,19,29H,5-8,12H2,1-2H3,(H,23,30)(H,24,32)(H,25,26)(H,27,31)/t14-,19+/m1/s1.

What are the key properties of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione has a molecular weight of 472.50 g/mol, XLogP of -1.04, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is sourced from PubChem (CID 154566275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).