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

C21H18N4O5 — CID 11729193

IUPAC21-[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
SMILESCN(C)CCn1c(=O)c2cccc([N+](=O)[O-])c2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H18N4O5/c1-23(2)6-7-24-20-13-8-17-18(30-11-29-17)9-15(13)22-10-14(20)19-12(21(24)26)4-3-5-16(19)25(27)28/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyRNWGIKJBCNJMQN-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.90
Rot. Bonds4

About 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

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 (PubChem CID 11729193) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-[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
PubChem CID11729193
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name21-[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
SMILESCN(C)CCn1c(=O)c2cccc([N+](=O)[O-])c2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C21H18N4O5/c1-23(2)6-7-24-20-13-8-17-18(30-11-29-17)9-15(13)22-10-14(20)19-12(21(24)26)4-3-5-16(19)25(27)28/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyRNWGIKJBCNJMQN-UHFFFAOYSA-N
XLogP2.90
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCn1c(=O)c2cccc([N+](=O)[O-])c2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 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?
The InChIKey is RNWGIKJBCNJMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-23(2)6-7-24-20-13-8-17-18(30-11-29-17)9-15(13)22-10-14(20)19-12(21(24)26)4-3-5-16(19)25(27)28/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 406.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11729193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).