N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine

C24H31N5O — CID 11200572

IUPACN'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine
SMILESCOc1ccc2c(ccc3c2[nH]c2c(C)cnc(NCCCN(C)CCCN)c23)c1
InChIInChI=1S/C24H31N5O/c1-16-15-27-24(26-11-5-13-29(2)12-4-10-25)21-20-8-6-17-14-18(30-3)7-9-19(17)23(20)28-22(16)21/h6-9,14-15,28H,4-5,10-13,25H2,1-3H3,(H,26,27)
InChIKeyOIJZHUHJAXWNTP-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.27
Rot. Bonds9

About N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine

N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine (PubChem CID 11200572) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine
PubChem CID11200572
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC NameN'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine
SMILESCOc1ccc2c(ccc3c2[nH]c2c(C)cnc(NCCCN(C)CCCN)c23)c1
InChIInChI=1S/C24H31N5O/c1-16-15-27-24(26-11-5-13-29(2)12-4-10-25)21-20-8-6-17-14-18(30-3)7-9-19(17)23(20)28-22(16)21/h6-9,14-15,28H,4-5,10-13,25H2,1-3H3,(H,26,27)
InChIKeyOIJZHUHJAXWNTP-UHFFFAOYSA-N
XLogP4.27
TPSA79.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine (CID 11200572) is N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine is COc1ccc2c(ccc3c2[nH]c2c(C)cnc(NCCCN(C)CCCN)c23)c1.
What is the InChIKey of N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine?
The InChIKey is OIJZHUHJAXWNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-16-15-27-24(26-11-5-13-29(2)12-4-10-25)21-20-8-6-17-14-18(30-3)7-9-19(17)23(20)28-22(16)21/h6-9,14-15,28H,4-5,10-13,25H2,1-3H3,(H,26,27).
What are the key properties of N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine?
N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine has a molecular weight of 405.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(5-methoxy-15-methyl-13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl)amino]propyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 11200572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).