7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C38H36N4O6 — CID 132942520

About 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 132942520) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 132942520
• Molecular Formula: C38H36N4O6
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.26
• IUPAC Name: 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: O=C1c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C(=O)N1CCCO)c64)C(=O)N(CCCO)C5=O
• InChI: InChI=1S/C38H36N4O6/c43-17-5-15-41-35(45)23-10-8-22-32-28(40-13-3-4-14-40)20-26-30-24(36(46)42(38(26)48)16-6-18-44)9-7-21(34(30)32)31-27(39-11-1-2-12-39)19-25(37(41)47)29(23)33(22)31/h7-10,19-20,43-44H,1-6,11-18H2
• InChIKey: AVIDKSSGZQDSRO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 132942520) is 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C(=O)N1CCCO)c64)C(=O)N(CCCO)C5=O.

What is the InChIKey of 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is AVIDKSSGZQDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O6/c43-17-5-15-41-35(45)23-10-8-22-32-28(40-13-3-4-14-40)20-26-30-24(36(46)42(38(26)48)16-6-18-44)9-7-21(34(30)32)31-27(39-11-1-2-12-39)19-25(37(41)47)29(23)33(22)31/h7-10,19-20,43-44H,1-6,11-18H2.

What are the key properties of 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 644.73 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(3-hydroxypropyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 132942520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).