(3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

C30H35N5O6 — CID 164690676

About (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

(3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (PubChem CID 164690676) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• PubChem CID: 164690676
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• SMILES: COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)CCCc3cn[nH]c3)CC[C@H]1O2
• InChI: InChI=1S/C30H35N5O6/c1-19-6-7-21-12-26(19)40-18-28(36)31-16-22-8-9-23(13-27(22)39-2)41-25-10-11-35(17-24(25)34-30(21)38)29(37)5-3-4-20-14-32-33-15-20/h6-9,12-15,24-25H,3-5,10-11,16-18H2,1-2H3,(H,31,36)(H,32,33)(H,34,38)/t24-,25+/m0/s1
• InChIKey: GRQPVDMPZIGQMP-LOSJGSFVSA-N
• XLogP: 2.54
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (CID 164690676) is (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)CCCc3cn[nH]c3)CC[C@H]1O2.

What is the InChIKey of (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The InChIKey is GRQPVDMPZIGQMP-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-19-6-7-21-12-26(19)40-18-28(36)31-16-22-8-9-23(13-27(22)39-2)41-25-10-11-35(17-24(25)34-30(21)38)29(37)5-3-4-20-14-32-33-15-20/h6-9,12-15,24-25H,3-5,10-11,16-18H2,1-2H3,(H,31,36)(H,32,33)(H,34,38)/t24-,25+/m0/s1.

What are the key properties of (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

(3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione has a molecular weight of 561.64 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-22-methoxy-14-methyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is sourced from PubChem (CID 164690676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).