21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one

C23H23N3O5 — CID 58034281

IUPAC21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
SMILESCN(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C23H23N3O5/c1-25(2)3-4-26-22-17-7-20-21(31-12-30-20)8-19(17)24-9-18(22)15-5-13(10-27)14(11-28)6-16(15)23(26)29/h5-9,27-28H,3-4,10-12H2,1-2H3
InChIKeyYQYUIODXLXQKRR-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.98
Rot. Bonds5

About 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one

21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one (PubChem CID 58034281) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one.

Molecular Properties

Compound Name21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
PubChem CID58034281
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one
SMILESCN(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C23H23N3O5/c1-25(2)3-4-26-22-17-7-20-21(31-12-30-20)8-19(17)24-9-18(22)15-5-13(10-27)14(11-28)6-16(15)23(26)29/h5-9,27-28H,3-4,10-12H2,1-2H3
InChIKeyYQYUIODXLXQKRR-UHFFFAOYSA-N
XLogP1.98
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one with MolForge

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Related Compounds

Genz-644282
CID 10294813
Arc-111
CID 9888428
N-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
CID 10321387
21-(2-Hydroxyethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 22139503
13-[2-(Dimethylamino)ethyl]-2,3-dimethoxybenzo[h][1,3]benzodioxolo[5,6-c][2,6]naphthyridin-12(13H)-one
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(5S)-5-ethyl-5-hydroxy-14-pyridin-3-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146275688
16,17-Dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 11248198
21-[2-(Ethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 11316140
16,17-Dimethoxy-21-[2-(propan-2-ylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 11351043
20-[3-(Dimethylamino)propyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 11988333
21-(2-Imidazol-1-ylethyl)-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 25023633
21-(2-Hydroxyethyl)-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 25167903

Frequently Asked Questions

What is the IUPAC name of 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The IUPAC name of 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one (CID 58034281) is 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one.
What is the SMILES notation for 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The canonical SMILES for 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one is CN(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
The InChIKey is YQYUIODXLXQKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-25(2)3-4-26-22-17-7-20-21(31-12-30-20)8-19(17)24-9-18(22)15-5-13(10-27)14(11-28)6-16(15)23(26)29/h5-9,27-28H,3-4,10-12H2,1-2H3.
What are the key properties of 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one?
21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one has a molecular weight of 421.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-(dimethylamino)ethyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one is sourced from PubChem (CID 58034281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).