N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine

C22H26N4 — CID 143013761

IUPACN',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine
SMILESCc1cnc(NCCCN(C)C)c2c1[nH]c1c3c(ccc12)=CC1CC1C=3
InChIInChI=1S/C22H26N4/c1-13-12-24-22(23-7-4-8-26(2)3)19-17-6-5-14-9-15-10-16(15)11-18(14)21(17)25-20(13)19/h5-6,9,11-12,15-16,25H,4,7-8,10H2,1-3H3,(H,23,24)
InChIKeyRVTHGSFQPXGYOF-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.60
Rot. Bonds5

About N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine

N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine (PubChem CID 143013761) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine
PubChem CID143013761
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC NameN',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine
SMILESCc1cnc(NCCCN(C)C)c2c1[nH]c1c3c(ccc12)=CC1CC1C=3
InChIInChI=1S/C22H26N4/c1-13-12-24-22(23-7-4-8-26(2)3)19-17-6-5-14-9-15-10-16(15)11-18(14)21(17)25-20(13)19/h5-6,9,11-12,15-16,25H,4,7-8,10H2,1-3H3,(H,23,24)
InChIKeyRVTHGSFQPXGYOF-UHFFFAOYSA-N
XLogP2.60
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine (CID 143013761) is N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine is Cc1cnc(NCCCN(C)C)c2c1[nH]c1c3c(ccc12)=CC1CC1C=3.
What is the InChIKey of N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine?
The InChIKey is RVTHGSFQPXGYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-13-12-24-22(23-7-4-8-26(2)3)19-17-6-5-14-9-15-10-16(15)11-18(14)21(17)25-20(13)19/h5-6,9,11-12,15-16,25H,4,7-8,10H2,1-3H3,(H,23,24).
What are the key properties of N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine has a molecular weight of 346.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(16-methyl-14,18-diazapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1(11),2,7,9,12(17),13,15-heptaen-13-yl)propane-1,3-diamine is sourced from PubChem (CID 143013761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).