(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one

C31H43N7O3 — CID 166817972

About (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one

(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one (PubChem CID 166817972) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one.

Molecular Properties

• Compound Name: (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one
• PubChem CID: 166817972
• Molecular Formula: C31H43N7O3
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.34
• IUPAC Name: (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one
• SMILES: CC1CN(C)CC(C)C1N1Cc2cnc3nc2N(C/C=C\COCc2cc(ccc2OCCN2CCCC2)N3)C1=O
• InChI: InChI=1S/C31H43N7O3/c1-22-18-35(3)19-23(2)28(22)38-20-25-17-32-30-33-26-8-9-27(41-15-13-36-10-4-5-11-36)24(16-26)21-40-14-7-6-12-37(31(38)39)29(25)34-30/h6-9,16-17,22-23,28H,4-5,10-15,18-21H2,1-3H3,(H,32,33,34)/b7-6-
• InChIKey: MQNVXVONHVQWCW-SREVYHEPSA-N
• XLogP: 4.11
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one?

The IUPAC name of (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one (CID 166817972) is (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one.

What is the SMILES notation for (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one?

The canonical SMILES for (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one is CC1CN(C)CC(C)C1N1Cc2cnc3nc2N(C/C=C\COCc2cc(ccc2OCCN2CCCC2)N3)C1=O.

What is the InChIKey of (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one?

The InChIKey is MQNVXVONHVQWCW-SREVYHEPSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-22-18-35(3)19-23(2)28(22)38-20-25-17-32-30-33-26-8-9-27(41-15-13-36-10-4-5-11-36)24(16-26)21-40-14-7-6-12-37(31(38)39)29(25)34-30/h6-9,16-17,22-23,28H,4-5,10-15,18-21H2,1-3H3,(H,32,33,34)/b7-6-.

What are the key properties of (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one?

(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one has a molecular weight of 561.73 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one is sourced from PubChem (CID 166817972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).