15,16-dimethoxy-11,19-bis(2-morpholin-4-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

C30H36N4O7 — CID 162650735

IUPAC15,16-dimethoxy-11,19-bis(2-morpholin-4-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(CCN1CCOCC1)c(=O)c1c3cc4c(cc3n(CCN3CCOCC3)c21)OCO4
InChIInChI=1S/C30H36N4O7/c1-36-24-16-21-23(17-25(24)37-2)34(6-4-32-9-13-39-14-10-32)30(35)28-20-15-26-27(41-19-40-26)18-22(20)33(29(21)28)5-3-31-7-11-38-12-8-31/h15-18H,3-14,19H2,1-2H3
InChIKeyVABOSGGKMSIOLC-UHFFFAOYSA-N
MW564.64 g/mol
LogP2.52
Rot. Bonds8

About 15,16-dimethoxy-11,19-bis(2-morpholin-4-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-morpholin-4-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 162650735) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is 15,16-dimethoxy-11,19-bis(2-morpholin-4-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-morpholin-4-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 CID162650735
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Name15,16-dimethoxy-11,19-bis(2-morpholin-4-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(CCN1CCOCC1)c(=O)c1c3cc4c(cc3n(CCN3CCOCC3)c21)OCO4
InChIInChI=1S/C30H36N4O7/c1-36-24-16-21-23(17-25(24)37-2)34(6-4-32-9-13-39-14-10-32)30(35)28-20-15-26-27(41-19-40-26)18-22(20)33(29(21)28)5-3-31-7-11-38-12-8-31/h15-18H,3-14,19H2,1-2H3
InChIKeyVABOSGGKMSIOLC-UHFFFAOYSA-N
XLogP2.52
TPSA88.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 15,16-dimethoxy-11,19-bis(2-morpholin-4-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-morpholin-4-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-morpholin-4-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 162650735) is 15,16-dimethoxy-11,19-bis(2-morpholin-4-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-morpholin-4-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-morpholin-4-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(CCN1CCOCC1)c(=O)c1c3cc4c(cc3n(CCN3CCOCC3)c21)OCO4.
What is the InChIKey of 15,16-dimethoxy-11,19-bis(2-morpholin-4-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 VABOSGGKMSIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-36-24-16-21-23(17-25(24)37-2)34(6-4-32-9-13-39-14-10-32)30(35)28-20-15-26-27(41-19-40-26)18-22(20)33(29(21)28)5-3-31-7-11-38-12-8-31/h15-18H,3-14,19H2,1-2H3.
What are the key properties of 15,16-dimethoxy-11,19-bis(2-morpholin-4-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-morpholin-4-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 564.64 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethoxy-11,19-bis(2-morpholin-4-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 162650735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).