(14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C30H37N7O4 — CID 135116348

About (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135116348) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 135116348
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)[C@H]1Cc3ccccc3CN1)CCCNC(=O)[C@@H](C)NC2=O
• InChI: InChI=1S/C30H37N7O4/c1-20-9-10-25-27(15-20)41-14-6-13-37-19-24(34-35-37)18-36(12-5-11-31-28(38)21(2)33-29(25)39)30(40)26-16-22-7-3-4-8-23(22)17-32-26/h3-4,7-10,15,19,21,26,32H,5-6,11-14,16-18H2,1-2H3,(H,31,38)(H,33,39)/t21-,26-/m1/s1
• InChIKey: QGULDAFGJJOWIN-QFQXNSOFSA-N
• XLogP: 1.74
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135116348) is (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)[C@H]1Cc3ccccc3CN1)CCCNC(=O)[C@@H](C)NC2=O.

What is the InChIKey of (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is QGULDAFGJJOWIN-QFQXNSOFSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-20-9-10-25-27(15-20)41-14-6-13-37-19-24(34-35-37)18-36(12-5-11-31-28(38)21(2)33-29(25)39)30(40)26-16-22-7-3-4-8-23(22)17-32-26/h3-4,7-10,15,19,21,26,32H,5-6,11-14,16-18H2,1-2H3,(H,31,38)(H,33,39)/t21-,26-/m1/s1.

What are the key properties of (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 559.67 g/mol, XLogP of 1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-8,14-dimethyl-20-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135116348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).