21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C30H30N4O5 — CID 44586993

IUPAC21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN(Cc3ccccc3)C(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C30H30N4O5/c1-18(2)33(16-19-8-6-5-7-9-19)10-11-34-29-22-14-26-27(39-17-38-26)15-23(22)31-32-28(29)20-12-24(36-3)25(37-4)13-21(20)30(34)35/h5-9,12-15,18H,10-11,16-17H2,1-4H3
InChIKeyDZLDJQBAQHBREM-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.75
Rot. Bonds8

About 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 44586993) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID44586993
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN(Cc3ccccc3)C(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
InChIInChI=1S/C30H30N4O5/c1-18(2)33(16-19-8-6-5-7-9-19)10-11-34-29-22-14-26-27(39-17-38-26)15-23(22)31-32-28(29)20-12-24(36-3)25(37-4)13-21(20)30(34)35/h5-9,12-15,18H,10-11,16-17H2,1-4H3
InChIKeyDZLDJQBAQHBREM-UHFFFAOYSA-N
XLogP4.75
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 44586993) is 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CCN(Cc3ccccc3)C(C)C)c3c4cc5c(cc4nnc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is DZLDJQBAQHBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-18(2)33(16-19-8-6-5-7-9-19)10-11-34-29-22-14-26-27(39-17-38-26)15-23(22)31-32-28(29)20-12-24(36-3)25(37-4)13-21(20)30(34)35/h5-9,12-15,18H,10-11,16-17H2,1-4H3.
What are the key properties of 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 526.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[benzyl(propan-2-yl)amino]ethyl]-16,17-dimethoxy-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 44586993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).