(11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C29H35N7O4S — CID 135113128

About (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135113128) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

• Compound Name: (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
• PubChem CID: 135113128
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
• SMILES: COc1ccc2cc1OCCN(Cc1ccc(-c3ccn[nH]3)s1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
• InChI: InChI=1S/C29H35N7O4S/c1-19(2)27-29(38)31-11-13-36-12-10-30-28(36)20-4-6-23(39-3)24(16-20)40-15-14-35(18-26(37)33-27)17-21-5-7-25(41-21)22-8-9-32-34-22/h4-10,12,16,19,27H,11,13-15,17-18H2,1-3H3,(H,31,38)(H,32,34)(H,33,37)/t27-/m1/s1
• InChIKey: RGURASBHYWGHSJ-HHHXNRCGSA-N
• XLogP: 3.16
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

The IUPAC name of (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135113128) is (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

What is the SMILES notation for (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

The canonical SMILES for (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(Cc1ccc(-c3ccn[nH]3)s1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.

What is the InChIKey of (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

The InChIKey is RGURASBHYWGHSJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-19(2)27-29(38)31-11-13-36-12-10-30-28(36)20-4-6-23(39-3)24(16-20)40-15-14-35(18-26(37)33-27)17-21-5-7-25(41-21)22-8-9-32-34-22/h4-10,12,16,19,27H,11,13-15,17-18H2,1-3H3,(H,31,38)(H,32,34)(H,33,37)/t27-/m1/s1.

What are the key properties of (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?

(11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 577.71 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-20-methoxy-11-propan-2-yl-15-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135113128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).