13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

C29H28N6O2 — CID 46842282

IUPAC13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCCCn5ccnc5)cn4c32)cc1
InChIInChI=1S/C29H28N6O2/c1-37-23-10-7-21(8-11-23)13-17-34-28-27(24-5-2-3-6-25(24)29(34)36)32-26-12-9-22(19-35(26)28)31-14-4-16-33-18-15-30-20-33/h2-3,5-12,15,18-20,31H,4,13-14,16-17H2,1H3
InChIKeySXNLAGOXLAZNHY-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.75
Rot. Bonds9

About 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (PubChem CID 46842282) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
PubChem CID46842282
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
SMILESCOc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCCCn5ccnc5)cn4c32)cc1
InChIInChI=1S/C29H28N6O2/c1-37-23-10-7-21(8-11-23)13-17-34-28-27(24-5-2-3-6-25(24)29(34)36)32-26-12-9-22(19-35(26)28)31-14-4-16-33-18-15-30-20-33/h2-3,5-12,15,18-20,31H,4,13-14,16-17H2,1H3
InChIKeySXNLAGOXLAZNHY-UHFFFAOYSA-N
XLogP4.75
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The IUPAC name of 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (CID 46842282) is 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one.
What is the SMILES notation for 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The canonical SMILES for 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is COc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCCCn5ccnc5)cn4c32)cc1.
What is the InChIKey of 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
The InChIKey is SXNLAGOXLAZNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-37-23-10-7-21(8-11-23)13-17-34-28-27(24-5-2-3-6-25(24)29(34)36)32-26-12-9-22(19-35(26)28)31-14-4-16-33-18-15-30-20-33/h2-3,5-12,15,18-20,31H,4,13-14,16-17H2,1H3.
What are the key properties of 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one?
13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one has a molecular weight of 492.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one is sourced from PubChem (CID 46842282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).