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

C22H21N3O5 — CID 58034276

IUPAC16,17-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
SMILESCNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C22H21N3O5/c1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28/h4-8,23,26-27H,2-3,9-11H2,1H3
InChIKeyPHPHGBZPQRRAHQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.64
Rot. Bonds5

About 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

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 (PubChem CID 58034276) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,17-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
PubChem CID58034276
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name16,17-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
SMILESCNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C22H21N3O5/c1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28/h4-8,23,26-27H,2-3,9-11H2,1H3
InChIKeyPHPHGBZPQRRAHQ-UHFFFAOYSA-N
XLogP1.64
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58034276) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 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?
The InChIKey is PHPHGBZPQRRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28/h4-8,23,26-27H,2-3,9-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 407.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58034276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).