12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

C21H33N5O3 — CID 143642889

IUPAC12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESC=C1CNCCOc2ccccc2CCCNC(=O)C(CN(C)C)NC(=O)CN1
InChIInChI=1S/C21H33N5O3/c1-16-13-22-11-12-29-19-9-5-4-7-17(19)8-6-10-23-21(28)18(15-26(2)3)25-20(27)14-24-16/h4-5,7,9,18,22,24H,1,6,8,10-15H2,2-3H3,(H,23,28)(H,25,27)
InChIKeyYLVJQMCDLNVLFG-UHFFFAOYSA-N
MW403.53 g/mol
LogP-0.13
Rot. Bonds2

About 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (PubChem CID 143642889) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.

Molecular Properties

Compound Name12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
PubChem CID143642889
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
SMILESC=C1CNCCOc2ccccc2CCCNC(=O)C(CN(C)C)NC(=O)CN1
InChIInChI=1S/C21H33N5O3/c1-16-13-22-11-12-29-19-9-5-4-7-17(19)8-6-10-23-21(28)18(15-26(2)3)25-20(27)14-24-16/h4-5,7,9,18,22,24H,1,6,8,10-15H2,2-3H3,(H,23,28)(H,25,27)
InChIKeyYLVJQMCDLNVLFG-UHFFFAOYSA-N
XLogP-0.13
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The IUPAC name of 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (CID 143642889) is 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.
What is the SMILES notation for 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The canonical SMILES for 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is C=C1CNCCOc2ccccc2CCCNC(=O)C(CN(C)C)NC(=O)CN1.
What is the InChIKey of 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
The InChIKey is YLVJQMCDLNVLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-16-13-22-11-12-29-19-9-5-4-7-17(19)8-6-10-23-21(28)18(15-26(2)3)25-20(27)14-24-16/h4-5,7,9,18,22,24H,1,6,8,10-15H2,2-3H3,(H,23,28)(H,25,27).
What are the key properties of 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?
12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione has a molecular weight of 403.53 g/mol, XLogP of -0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is sourced from PubChem (CID 143642889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).