3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

C18H19N5O2 — CID 56966154

IUPAC3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
SMILESCN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O
InChIInChI=1S/C18H19N5O2/c1-21(2)8-5-9-23-17(24)12-7-4-6-11-15(12)13(18(23)25)10-14-16(11)22(3)20-19-14/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyLZPAEFQRLQMXJF-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.67
Rot. Bonds4

About 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (PubChem CID 56966154) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
PubChem CID56966154
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
SMILESCN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O
InChIInChI=1S/C18H19N5O2/c1-21(2)8-5-9-23-17(24)12-7-4-6-11-15(12)13(18(23)25)10-14-16(11)22(3)20-19-14/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyLZPAEFQRLQMXJF-UHFFFAOYSA-N
XLogP1.67
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione with MolForge

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Related Compounds

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CID 135263899
(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
CID 135263934
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263805
(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263960
(2S)-2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoic acid
CID 135264076
3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 135263804
(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263933
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CID 1088568

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (CID 56966154) is 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The InChIKey is LZPAEFQRLQMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-21(2)8-5-9-23-17(24)12-7-4-6-11-15(12)13(18(23)25)10-14-16(11)22(3)20-19-14/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione has a molecular weight of 337.38 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is sourced from PubChem (CID 56966154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).