14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine

C19H22N6O2 — CID 135997757

IUPAC14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
SMILESCN(C)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(N(C)C)cc1-2
InChIInChI=1S/C19H22N6O2/c1-22(2)9-10-24-15-7-8-16(25(26)27)19-17(15)18(21-24)13-11-12(23(3)4)5-6-14(13)20-19/h5-8,11,20H,9-10H2,1-4H3
InChIKeyLRFCZTYGRPKSLZ-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.30
Rot. Bonds5

About 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine

14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine (PubChem CID 135997757) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
PubChem CID135997757
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
SMILESCN(C)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(N(C)C)cc1-2
InChIInChI=1S/C19H22N6O2/c1-22(2)9-10-24-15-7-8-16(25(26)27)19-17(15)18(21-24)13-11-12(23(3)4)5-6-14(13)20-19/h5-8,11,20H,9-10H2,1-4H3
InChIKeyLRFCZTYGRPKSLZ-UHFFFAOYSA-N
XLogP3.30
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine (CID 135997757) is 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine is CN(C)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(N(C)C)cc1-2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine?
The InChIKey is LRFCZTYGRPKSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-22(2)9-10-24-15-7-8-16(25(26)27)19-17(15)18(21-24)13-11-12(23(3)4)5-6-14(13)20-19/h5-8,11,20H,9-10H2,1-4H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine?
14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine has a molecular weight of 366.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine is sourced from PubChem (CID 135997757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).