15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one

C30H36N4O5 — CID 162645633

IUPAC15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
SMILESCOc1cc2c(cc1OC)n(CCN1CCCC1)c(=O)c1c3cc4c(cc3n(CCN3CCCC3)c21)OCO4
InChIInChI=1S/C30H36N4O5/c1-36-24-16-21-23(17-25(24)37-2)34(14-12-32-9-5-6-10-32)30(35)28-20-15-26-27(39-19-38-26)18-22(20)33(29(21)28)13-11-31-7-3-4-8-31/h15-18H,3-14,19H2,1-2H3
InChIKeyLMFIRTZFDWLYLV-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.05
Rot. Bonds8

About 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one

15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one (PubChem CID 162645633) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one.

Molecular Properties

Compound Name15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
PubChem CID162645633
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one
SMILESCOc1cc2c(cc1OC)n(CCN1CCCC1)c(=O)c1c3cc4c(cc3n(CCN3CCCC3)c21)OCO4
InChIInChI=1S/C30H36N4O5/c1-36-24-16-21-23(17-25(24)37-2)34(14-12-32-9-5-6-10-32)30(35)28-20-15-26-27(39-19-38-26)18-22(20)33(29(21)28)13-11-31-7-3-4-8-31/h15-18H,3-14,19H2,1-2H3
InChIKeyLMFIRTZFDWLYLV-UHFFFAOYSA-N
XLogP4.05
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one?
The IUPAC name of 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one (CID 162645633) is 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one.
What is the SMILES notation for 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one?
The canonical SMILES for 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one is COc1cc2c(cc1OC)n(CCN1CCCC1)c(=O)c1c3cc4c(cc3n(CCN3CCCC3)c21)OCO4.
What is the InChIKey of 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one?
The InChIKey is LMFIRTZFDWLYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-36-24-16-21-23(17-25(24)37-2)34(14-12-32-9-5-6-10-32)30(35)28-20-15-26-27(39-19-38-26)18-22(20)33(29(21)28)13-11-31-7-3-4-8-31/h15-18H,3-14,19H2,1-2H3.
What are the key properties of 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one?
15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one has a molecular weight of 532.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethoxy-11,19-bis(2-pyrrolidin-1-ylethyl)-5,7-dioxa-11,19-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-20-one is sourced from PubChem (CID 162645633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).