14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

C18H21N7O — CID 23355600

IUPAC14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCNc1ccc2c3c(nn2CCN)-c2nccnc2C(=O)c13
InChIInChI=1S/C18H21N7O/c1-24(2)10-8-20-11-3-4-12-14-13(11)18(26)17-16(21-6-7-22-17)15(14)23-25(12)9-5-19/h3-4,6-7,20H,5,8-10,19H2,1-2H3
InChIKeyCGEMXDYPSHVKIO-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.97
Rot. Bonds6

About 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (PubChem CID 23355600) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
PubChem CID23355600
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCNc1ccc2c3c(nn2CCN)-c2nccnc2C(=O)c13
InChIInChI=1S/C18H21N7O/c1-24(2)10-8-20-11-3-4-12-14-13(11)18(26)17-16(21-6-7-22-17)15(14)23-25(12)9-5-19/h3-4,6-7,20H,5,8-10,19H2,1-2H3
InChIKeyCGEMXDYPSHVKIO-UHFFFAOYSA-N
XLogP0.97
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.97
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-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The IUPAC name of 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (CID 23355600) is 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is CN(C)CCNc1ccc2c3c(nn2CCN)-c2nccnc2C(=O)c13.
What is the InChIKey of 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The InChIKey is CGEMXDYPSHVKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-24(2)10-8-20-11-3-4-12-14-13(11)18(26)17-16(21-6-7-22-17)15(14)23-25(12)9-5-19/h3-4,6-7,20H,5,8-10,19H2,1-2H3.
What are the key properties of 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one has a molecular weight of 351.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-aminoethyl)-10-[2-(dimethylamino)ethylamino]-3,6,14,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 23355600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).