14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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

C23H29N7O — CID 10598178

IUPAC14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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(NCCN4CCNCC4)ccc31)C(=O)c1ccncc1-2
InChIInChI=1S/C23H29N7O/c1-28(2)13-14-30-19-4-3-18(26-9-12-29-10-7-24-8-11-29)20-21(19)22(27-30)17-15-25-6-5-16(17)23(20)31/h3-6,15,24,26H,7-14H2,1-2H3
InChIKeyBTPPIJSTLOPSPI-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.52
Rot. Bonds7

About 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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 10598178) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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 CID10598178
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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(NCCN4CCNCC4)ccc31)C(=O)c1ccncc1-2
InChIInChI=1S/C23H29N7O/c1-28(2)13-14-30-19-4-3-18(26-9-12-29-10-7-24-8-11-29)20-21(19)22(27-30)17-15-25-6-5-16(17)23(20)31/h3-6,15,24,26H,7-14H2,1-2H3
InChIKeyBTPPIJSTLOPSPI-UHFFFAOYSA-N
XLogP1.52
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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 10598178) is 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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(NCCN4CCNCC4)ccc31)C(=O)c1ccncc1-2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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 BTPPIJSTLOPSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-28(2)13-14-30-19-4-3-18(26-9-12-29-10-7-24-8-11-29)20-21(19)22(27-30)17-15-25-6-5-16(17)23(20)31/h3-6,15,24,26H,7-14H2,1-2H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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-piperazin-1-ylethylamino)-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 419.53 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-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 10598178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).