6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C20H24Cl2N2O3 — CID 18915106

IUPAC6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCOCC2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O3/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2
InChIKeyKONYIXHNURLOMR-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.38
Rot. Bonds3

About 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18915106) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18915106
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCOCC2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O3/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2
InChIKeyKONYIXHNURLOMR-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18915106) is 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCC(C(=O)N2CCOCC2CN2CCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KONYIXHNURLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2.
What are the key properties of 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 411.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18915106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).