14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

C22H23N7O — CID 71569050

IUPAC14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCn1nc2c3c(c(NCCc4cnc[nH]4)ccc31)C(=O)c1ccncc1-2
InChIInChI=1S/C22H23N7O/c1-28(2)9-10-29-18-4-3-17(25-8-5-14-11-24-13-26-14)19-20(18)21(27-29)16-12-23-7-6-15(16)22(19)30/h3-4,6-7,11-13,25H,5,8-10H2,1-2H3,(H,24,26)
InChIKeyYTZWORXGJPLWLH-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.58
Rot. Bonds7

About 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (PubChem CID 71569050) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
PubChem CID71569050
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCn1nc2c3c(c(NCCc4cnc[nH]4)ccc31)C(=O)c1ccncc1-2
InChIInChI=1S/C22H23N7O/c1-28(2)9-10-29-18-4-3-17(25-8-5-14-11-24-13-26-14)19-20(18)21(27-29)16-12-23-7-6-15(16)22(19)30/h3-4,6-7,11-13,25H,5,8-10H2,1-2H3,(H,24,26)
InChIKeyYTZWORXGJPLWLH-UHFFFAOYSA-N
XLogP2.58
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (CID 71569050) is 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is CN(C)CCn1nc2c3c(c(NCCc4cnc[nH]4)ccc31)C(=O)c1ccncc1-2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The InChIKey is YTZWORXGJPLWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28(2)9-10-29-18-4-3-17(25-8-5-14-11-24-13-26-14)19-20(18)21(27-29)16-12-23-7-6-15(16)22(19)30/h3-4,6-7,11-13,25H,5,8-10H2,1-2H3,(H,24,26).
What are the key properties of 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one has a molecular weight of 401.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-10-[2-(1H-imidazol-5-yl)ethylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 71569050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).