(14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C36H43N7O6 — CID 131940157

About (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 131940157) has the molecular formula C36H43N7O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 131940157
• Molecular Formula: C36H43N7O6
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.33
• IUPAC Name: (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1ccc(CN3CCCC3)o1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C36H43N7O6/c1-47-31-12-7-11-29-33(31)48-22-8-19-43-24-27(39-40-43)15-20-42(36(46)32-14-13-28(49-32)25-41-17-5-6-18-41)21-16-37-35(45)30(38-34(29)44)23-26-9-3-2-4-10-26/h2-4,7,9-14,24,30H,5-6,8,15-23,25H2,1H3,(H,37,45)(H,38,44)/t30-/m0/s1
• InChIKey: WIFIPQBHZMFEPO-PMERELPUSA-N
• XLogP: 3.10
• TPSA: 144.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 131940157) is (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1ccc(CN3CCCC3)o1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is WIFIPQBHZMFEPO-PMERELPUSA-N. The full InChI is InChI=1S/C36H43N7O6/c1-47-31-12-7-11-29-33(31)48-22-8-19-43-24-27(39-40-43)15-20-42(36(46)32-14-13-28(49-32)25-41-17-5-6-18-41)21-16-37-35(45)30(38-34(29)44)23-26-9-3-2-4-10-26/h2-4,7,9-14,24,30H,5-6,8,15-23,25H2,1H3,(H,37,45)(H,38,44)/t30-/m0/s1.

What are the key properties of (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 669.78 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 131940157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).