N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine

C19H21N7 — CID 46929192

IUPACN',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2
InChIInChI=1S/C19H21N7/c1-26(2)10-4-8-22-19-23-11-15-13-6-9-20-12-16(13)24-18-14(17(15)25-19)5-3-7-21-18/h3,5-7,9,11-12H,4,8,10H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyQNPIBTABYZABSB-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.02
Rot. Bonds5

About N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine

N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine (PubChem CID 46929192) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine
PubChem CID46929192
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC NameN',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2
InChIInChI=1S/C19H21N7/c1-26(2)10-4-8-22-19-23-11-15-13-6-9-20-12-16(13)24-18-14(17(15)25-19)5-3-7-21-18/h3,5-7,9,11-12H,4,8,10H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyQNPIBTABYZABSB-UHFFFAOYSA-N
XLogP3.02
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine (CID 46929192) is N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine is CN(C)CCCNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2.
What is the InChIKey of N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine?
The InChIKey is QNPIBTABYZABSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7/c1-26(2)10-4-8-22-19-23-11-15-13-6-9-20-12-16(13)24-18-14(17(15)25-19)5-3-7-21-18/h3,5-7,9,11-12H,4,8,10H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine has a molecular weight of 347.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)propane-1,3-diamine is sourced from PubChem (CID 46929192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).