1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one

C31H42ClN3O3 — CID 110071535

IUPAC1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)COc3ccc(Cl)cc3)Cc3ccccc31)N2CCC(C)C
InChIInChI=1S/C31H42ClN3O3/c1-4-30(36)35-19-17-26-9-7-10-27(34(26)18-16-23(2)3)21-33(20-24-8-5-6-11-29(24)35)31(37)22-38-28-14-12-25(32)13-15-28/h5-6,8,11-15,23,26-27H,4,7,9-10,16-22H2,1-3H3
InChIKeyDXGRDNXNZOATRC-UHFFFAOYSA-N
MW540.15 g/mol
LogP6.16
Rot. Bonds7

About 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one

1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one (PubChem CID 110071535) has the molecular formula C31H42ClN3O3 and a molecular weight of 540.15 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
PubChem CID110071535
Molecular FormulaC31H42ClN3O3
Molecular Weight540.15 g/mol
Exact Mass539.29
IUPAC Name1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)COc3ccc(Cl)cc3)Cc3ccccc31)N2CCC(C)C
InChIInChI=1S/C31H42ClN3O3/c1-4-30(36)35-19-17-26-9-7-10-27(34(26)18-16-23(2)3)21-33(20-24-8-5-6-11-29(24)35)31(37)22-38-28-14-12-25(32)13-15-28/h5-6,8,11-15,23,26-27H,4,7,9-10,16-22H2,1-3H3
InChIKeyDXGRDNXNZOATRC-UHFFFAOYSA-N
XLogP6.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.15
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one with MolForge

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Related Compounds

1-[3-[2-(2-methoxyphenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993306
1-[3-[2-(2-fluorophenyl)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993316
1-[18-(3-methylbutyl)-3-[2-(4-methylpiperazin-1-yl)acetyl]-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993339
1-[18-(3-methylbutyl)-3-(2-piperidin-1-ylacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993340
3-cyclohexyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 155993327
3-(3-fluorophenoxy)-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 155993308
2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 110071540
1-[18-(3-methylbutyl)-3-(2-methylpyrazole-3-carbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071534
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-(4-chlorophenoxy)ethanone
CID 110071478
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071747
2-methyl-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071825
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
The IUPAC name of 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one (CID 110071535) is 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one.
What is the SMILES notation for 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
The canonical SMILES for 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one is CCC(=O)N1CCC2CCCC(CN(C(=O)COc3ccc(Cl)cc3)Cc3ccccc31)N2CCC(C)C.
What is the InChIKey of 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
The InChIKey is DXGRDNXNZOATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O3/c1-4-30(36)35-19-17-26-9-7-10-27(34(26)18-16-23(2)3)21-33(20-24-8-5-6-11-29(24)35)31(37)22-38-28-14-12-25(32)13-15-28/h5-6,8,11-15,23,26-27H,4,7,9-10,16-22H2,1-3H3.
What are the key properties of 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one has a molecular weight of 540.15 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one is sourced from PubChem (CID 110071535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).