10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C19H27N3O — CID 170086655

IUPAC10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCCCCCN1C(=O)CN2c3c1cccc3C1(C)CNCCC21
InChIInChI=1S/C19H27N3O/c1-3-4-5-11-21-15-8-6-7-14-18(15)22(12-17(21)23)16-9-10-20-13-19(14,16)2/h6-8,16,20H,3-5,9-13H2,1-2H3
InChIKeyIPCOYUSYRQXOBR-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.66
Rot. Bonds4

About 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 170086655) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID170086655
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCCCCCN1C(=O)CN2c3c1cccc3C1(C)CNCCC21
InChIInChI=1S/C19H27N3O/c1-3-4-5-11-21-15-8-6-7-14-18(15)22(12-17(21)23)16-9-10-20-13-19(14,16)2/h6-8,16,20H,3-5,9-13H2,1-2H3
InChIKeyIPCOYUSYRQXOBR-UHFFFAOYSA-N
XLogP2.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169190051
2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169080037
6,9b-dimethyl-5-propyl-2,3,4,4a-tetrahydro-1H-pyrido[4,3-b]indole
CID 170086750
(10R,15S)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 178095459
(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169306316
5-methyl-10-octadecylphenazine
CID 10813380
1-butyl-4-methyl-3H-quinoxalin-2-one
CID 117006618
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 170354023
3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82246093
1-butyl-4,4,8-trimethyl-3H-quinolin-2-one
CID 90705509
(2Z)-5-decyl-2-(2-oxopropylidene)-1H-1,5-benzodiazepin-4-one
CID 139048876

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 170086655) is 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CCCCCN1C(=O)CN2c3c1cccc3C1(C)CNCCC21.
What is the InChIKey of 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is IPCOYUSYRQXOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-3-4-5-11-21-15-8-6-7-14-18(15)22(12-17(21)23)16-9-10-20-13-19(14,16)2/h6-8,16,20H,3-5,9-13H2,1-2H3.
What are the key properties of 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 313.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 170086655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).