21-(2-aminoethyl)-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

C21H19N3O5 — CID 155625270

IUPAC21-(2-aminoethyl)-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
SMILESNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H19N3O5/c22-1-2-24-20-15-5-18-19(29-10-28-18)6-17(15)23-7-16(20)13-3-11(8-25)12(9-26)4-14(13)21(24)27/h3-7,25-26H,1-2,8-10,22H2
InChIKeyFHDCUBBEYYTUTK-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.37
Rot. Bonds4

About 21-(2-aminoethyl)-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-aminoethyl)-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 155625270) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 21-(2-aminoethyl)-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-aminoethyl)-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 CID155625270
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name21-(2-aminoethyl)-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
SMILESNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H19N3O5/c22-1-2-24-20-15-5-18-19(29-10-28-18)6-17(15)23-7-16(20)13-3-11(8-25)12(9-26)4-14(13)21(24)27/h3-7,25-26H,1-2,8-10,22H2
InChIKeyFHDCUBBEYYTUTK-UHFFFAOYSA-N
XLogP1.37
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21-(2-aminoethyl)-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

21-[3-(dimethylamino)propyl]-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 22139501
16,17-dimethoxy-21-[2-(4-methylpiperazin-1-yl)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 22139509
16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]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 44588979
16,17-dimethoxy-21-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]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 44588953
16,17-dimethoxy-21-(oxolan-2-ylmethyl)-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 46897573
21-[2-(dimethylamino)ethyl]-15-nitro-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 11729193
20-butyl-16,17-dimethoxy-5,7-dioxa-11,18,20-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 10216255
4-[2-[(21-ethyl-16-methoxy-20-oxo-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-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid
CID 91518355
(21-ethyl-16-methoxy-20-oxo-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-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate
CID 91559561
16,17-bis(hydroxymethyl)-21-[2-(methylamino)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(19),15,17-octaen-20-one;N-[2-[16,17-bis(hydroxymethyl)-20-oxo-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-21-yl]ethyl]-N-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]butanamide;(2,5-dioxopyrrolidin-1-yl) 4-[(5-nitro-2-pyridinyl)disulfanyl]butanoate;1-hydroxypyrrolidine-2,5-dione;5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;4-[(5-nitro-2-pyridinyl)disulfanyl]butanoic acid;4-sulfanylbutanoic acid
CID 158910473
20-[6-(2-hydroxyethoxy)hexyl]-15,16-bis(hydroxymethyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
CID 163819115
[4-[2-[(21-ethyl-16-methoxy-20-oxo-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-17-yl)oxycarbonyl-methylamino]ethylamino]-4-oxobutyl] methanesulfonate
CID 89012946

Frequently Asked Questions

What is the IUPAC name of 21-(2-aminoethyl)-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-aminoethyl)-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 155625270) is 21-(2-aminoethyl)-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-aminoethyl)-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-aminoethyl)-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 NCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 21-(2-aminoethyl)-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 FHDCUBBEYYTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c22-1-2-24-20-15-5-18-19(29-10-28-18)6-17(15)23-7-16(20)13-3-11(8-25)12(9-26)4-14(13)21(24)27/h3-7,25-26H,1-2,8-10,22H2.
What are the key properties of 21-(2-aminoethyl)-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-aminoethyl)-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 393.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2-aminoethyl)-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 155625270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).