3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C24H31NO5 — CID 171912583

IUPAC3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CCC(C(C)(C)O)CC1
InChIInChI=1S/C24H31NO5/c1-15(22(26)25-12-10-16(11-13-25)24(2,3)28)29-17-8-9-19-18-6-4-5-7-20(18)23(27)30-21(19)14-17/h8-9,14-16,28H,4-7,10-13H2,1-3H3
InChIKeyNIFYPNDTXOXIMB-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.45
Rot. Bonds4

About 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 171912583) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID171912583
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CCC(C(C)(C)O)CC1
InChIInChI=1S/C24H31NO5/c1-15(22(26)25-12-10-16(11-13-25)24(2,3)28)29-17-8-9-19-18-6-4-5-7-20(18)23(27)30-21(19)14-17/h8-9,14-16,28H,4-7,10-13H2,1-3H3
InChIKeyNIFYPNDTXOXIMB-UHFFFAOYSA-N
XLogP3.45
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171911231
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
N-[1-(2-hydroxyethyl)piperidin-4-yl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171913376
7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171915165
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
N-methyl-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(piperidin-4-ylmethyl)propanamide
CID 171911317
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
N-(2-methyltriazol-4-yl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171386502
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 171912583) is 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CCC(C(C)(C)O)CC1.
What is the InChIKey of 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is NIFYPNDTXOXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-15(22(26)25-12-10-16(11-13-25)24(2,3)28)29-17-8-9-19-18-6-4-5-7-20(18)23(27)30-21(19)14-17/h8-9,14-16,28H,4-7,10-13H2,1-3H3.
What are the key properties of 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 413.51 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 171912583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).