16-chloro-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(18),14,16-heptaen-20-one

C28H31ClN4O5 — CID 162663427

IUPAC16-chloro-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(18),14,16-heptaen-20-one
SMILESO=c1c2c3cc4c(cc3n(CCN3CCOCC3)c2c2ccc(Cl)cc2n1CCN1CCOCC1)OCO4
InChIInChI=1S/C28H31ClN4O5/c29-19-1-2-20-22(15-19)33(6-4-31-9-13-36-14-10-31)28(34)26-21-16-24-25(38-18-37-24)17-23(21)32(27(20)26)5-3-30-7-11-35-12-8-30/h1-2,15-17H,3-14,18H2
InChIKeyLORVWOKKPFRVEK-UHFFFAOYSA-N
MW539.03 g/mol
LogP3.16
Rot. Bonds6

About 16-chloro-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(18),14,16-heptaen-20-one

16-chloro-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(18),14,16-heptaen-20-one (PubChem CID 162663427) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 16-chloro-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(18),14,16-heptaen-20-one.

Molecular Properties

Compound Name16-chloro-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(18),14,16-heptaen-20-one
PubChem CID162663427
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Name16-chloro-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(18),14,16-heptaen-20-one
SMILESO=c1c2c3cc4c(cc3n(CCN3CCOCC3)c2c2ccc(Cl)cc2n1CCN1CCOCC1)OCO4
InChIInChI=1S/C28H31ClN4O5/c29-19-1-2-20-22(15-19)33(6-4-31-9-13-36-14-10-31)28(34)26-21-16-24-25(38-18-37-24)17-23(21)32(27(20)26)5-3-30-7-11-35-12-8-30/h1-2,15-17H,3-14,18H2
InChIKeyLORVWOKKPFRVEK-UHFFFAOYSA-N
XLogP3.16
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 16-chloro-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(18),14,16-heptaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-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(18),14,16-heptaen-20-one?
The IUPAC name of 16-chloro-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(18),14,16-heptaen-20-one (CID 162663427) is 16-chloro-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(18),14,16-heptaen-20-one.
What is the SMILES notation for 16-chloro-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(18),14,16-heptaen-20-one?
The canonical SMILES for 16-chloro-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(18),14,16-heptaen-20-one is O=c1c2c3cc4c(cc3n(CCN3CCOCC3)c2c2ccc(Cl)cc2n1CCN1CCOCC1)OCO4.
What is the InChIKey of 16-chloro-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(18),14,16-heptaen-20-one?
The InChIKey is LORVWOKKPFRVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c29-19-1-2-20-22(15-19)33(6-4-31-9-13-36-14-10-31)28(34)26-21-16-24-25(38-18-37-24)17-23(21)32(27(20)26)5-3-30-7-11-35-12-8-30/h1-2,15-17H,3-14,18H2.
What are the key properties of 16-chloro-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(18),14,16-heptaen-20-one?
16-chloro-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(18),14,16-heptaen-20-one has a molecular weight of 539.03 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-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(18),14,16-heptaen-20-one is sourced from PubChem (CID 162663427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).