6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one

C27H30N2O3 — CID 53323551

IUPAC6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
SMILESCOc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1
InChIInChI=1S/C27H30N2O3/c1-32-25-5-3-2-4-22(25)18-28-13-10-19(11-14-28)6-8-24(30)23-16-20-7-9-26(31)29-15-12-21(17-23)27(20)29/h2-5,12,15-17,19H,6-11,13-14,18H2,1H3
InChIKeyOLTPXEYIHUWLFT-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.11
Rot. Bonds7

About 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one

6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one (PubChem CID 53323551) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one.

Molecular Properties

Compound Name6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
PubChem CID53323551
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one
SMILESCOc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1
InChIInChI=1S/C27H30N2O3/c1-32-25-5-3-2-4-22(25)18-28-13-10-19(11-14-28)6-8-24(30)23-16-20-7-9-26(31)29-15-12-21(17-23)27(20)29/h2-5,12,15-17,19H,6-11,13-14,18H2,1H3
InChIKeyOLTPXEYIHUWLFT-UHFFFAOYSA-N
XLogP5.11
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The IUPAC name of 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one (CID 53323551) is 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one.
What is the SMILES notation for 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The canonical SMILES for 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one is COc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1.
What is the InChIKey of 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
The InChIKey is OLTPXEYIHUWLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-32-25-5-3-2-4-22(25)18-28-13-10-19(11-14-28)6-8-24(30)23-16-20-7-9-26(31)29-15-12-21(17-23)27(20)29/h2-5,12,15-17,19H,6-11,13-14,18H2,1H3.
What are the key properties of 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one?
6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one has a molecular weight of 430.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-11-one is sourced from PubChem (CID 53323551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).