8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C19H21N5O — CID 143488147

IUPAC8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C/C(C)=C\C=C(/C)n1cnc2c3c(NC)ccnc3n(C)c2c1=O
InChIInChI=1S/C19H21N5O/c1-6-12(2)7-8-13(3)24-11-22-16-15-14(20-4)9-10-21-18(15)23(5)17(16)19(24)25/h6-11H,1H2,2-5H3,(H,20,21)/b12-7-,13-8+
InChIKeyDUABZWYKPGTHKS-HAKHBUOSSA-N
MW335.41 g/mol
LogP3.32
Rot. Bonds4

About 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143488147) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143488147
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C/C(C)=C\C=C(/C)n1cnc2c3c(NC)ccnc3n(C)c2c1=O
InChIInChI=1S/C19H21N5O/c1-6-12(2)7-8-13(3)24-11-22-16-15-14(20-4)9-10-21-18(15)23(5)17(16)19(24)25/h6-11H,1H2,2-5H3,(H,20,21)/b12-7-,13-8+
InChIKeyDUABZWYKPGTHKS-HAKHBUOSSA-N
XLogP3.32
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143488147) is 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C/C(C)=C\C=C(/C)n1cnc2c3c(NC)ccnc3n(C)c2c1=O.
What is the InChIKey of 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is DUABZWYKPGTHKS-HAKHBUOSSA-N. The full InChI is InChI=1S/C19H21N5O/c1-6-12(2)7-8-13(3)24-11-22-16-15-14(20-4)9-10-21-18(15)23(5)17(16)19(24)25/h6-11H,1H2,2-5H3,(H,20,21)/b12-7-,13-8+.
What are the key properties of 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 335.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-13-(methylamino)-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143488147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).