7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C21H28N2O2S — CID 18914976

IUPAC7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)CCC2C(=O)N1CCSCC1CN1CCCC1
InChIInChI=1S/C21H28N2O2S/c1-15-4-5-17-18(6-7-20(24)19(17)12-15)21(25)23-10-11-26-14-16(23)13-22-8-2-3-9-22/h4-5,12,16,18H,2-3,6-11,13-14H2,1H3
InChIKeyHDNDKGBDMFMHGM-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.09
Rot. Bonds3

About 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18914976) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18914976
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)CCC2C(=O)N1CCSCC1CN1CCCC1
InChIInChI=1S/C21H28N2O2S/c1-15-4-5-17-18(6-7-20(24)19(17)12-15)21(25)23-10-11-26-14-16(23)13-22-8-2-3-9-22/h4-5,12,16,18H,2-3,6-11,13-14H2,1H3
InChIKeyHDNDKGBDMFMHGM-UHFFFAOYSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18914976) is 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)C(=O)CCC2C(=O)N1CCSCC1CN1CCCC1.
What is the InChIKey of 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HDNDKGBDMFMHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-4-5-17-18(6-7-20(24)19(17)12-15)21(25)23-10-11-26-14-16(23)13-22-8-2-3-9-22/h4-5,12,16,18H,2-3,6-11,13-14H2,1H3.
What are the key properties of 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 372.53 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18914976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).