1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide

C23H29BrN2O4 — CID 73401489

IUPAC1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1
InChIInChI=1S/C23H29BrN2O4/c24-17-3-1-15(2-4-17)20-14-30-21-13-18(5-6-19(21)22(20)27)29-12-11-26-9-7-16(8-10-26)23(25)28/h1-4,14,16,18-19,21H,5-13H2,(H2,25,28)
InChIKeyLUTSHZUKOALONP-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.14
Rot. Bonds6

About 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide

1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide (PubChem CID 73401489) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide
PubChem CID73401489
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1
InChIInChI=1S/C23H29BrN2O4/c24-17-3-1-15(2-4-17)20-14-30-21-13-18(5-6-19(21)22(20)27)29-12-11-26-9-7-16(8-10-26)23(25)28/h1-4,14,16,18-19,21H,5-13H2,(H2,25,28)
InChIKeyLUTSHZUKOALONP-UHFFFAOYSA-N
XLogP3.14
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide (CID 73401489) is 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCOC2CCC3C(=O)C(c4ccc(Br)cc4)=COC3C2)CC1.
What is the InChIKey of 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide?
The InChIKey is LUTSHZUKOALONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c24-17-3-1-15(2-4-17)20-14-30-21-13-18(5-6-19(21)22(20)27)29-12-11-26-9-7-16(8-10-26)23(25)28/h1-4,14,16,18-19,21H,5-13H2,(H2,25,28).
What are the key properties of 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide?
1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide has a molecular weight of 477.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 73401489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).