6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C23H32N2O2S — CID 18914956

IUPAC6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CCC2=O
InChIInChI=1S/C23H32N2O2S/c1-16(2)17-5-6-19-21(13-17)20(7-8-22(19)26)23(27)25-11-12-28-15-18(25)14-24-9-3-4-10-24/h5-6,13,16,18,20H,3-4,7-12,14-15H2,1-2H3
InChIKeyOHOXEMPYFHCNOL-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.91
Rot. Bonds4

About 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18914956) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18914956
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CCC2=O
InChIInChI=1S/C23H32N2O2S/c1-16(2)17-5-6-19-21(13-17)20(7-8-22(19)26)23(27)25-11-12-28-15-18(25)14-24-9-3-4-10-24/h5-6,13,16,18,20H,3-4,7-12,14-15H2,1-2H3
InChIKeyOHOXEMPYFHCNOL-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 9797512
6-(2-{(S)-2-[(Isopropyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 9865342
6-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10021045
6-(2-{(S)-2-[(Cyclopentyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10022804
6-[2-((S)-2-Diethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10043836
6-(2-{(S)-2-[(Methyl-propyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10043837
6-(2-{(S)-2-[(Cyclopropylmethyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10067629
6-(2-{(S)-2-[(Cyclopropyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10247575
7-[2-Oxo-2-((S)-2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10338240
6-(2-{(S)-2-[(Ethyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10427510
6-(2-{(S)-2-[(Allyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10473343
6-(2-{(S)-2-[(Cyclobutyl-methyl-amino)-methyl]-piperidin-1-yl}-2-oxo-ethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10474212

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18914956) is 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is CC(C)c1ccc2c(c1)C(C(=O)N1CCSCC1CN1CCCC1)CCC2=O.
What is the InChIKey of 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is OHOXEMPYFHCNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-16(2)17-5-6-19-21(13-17)20(7-8-22(19)26)23(27)25-11-12-28-15-18(25)14-24-9-3-4-10-24/h5-6,13,16,18,20H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 400.59 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18914956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).