8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one

C29H33N3O6 — CID 89052116

IUPAC8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCOc1cccc([C@@]2(c3cc(C(=O)N4CCOCC4)cc4c(=O)cc(N5CCOCC5)oc34)CCCN2)c1
InChIInChI=1S/C29H33N3O6/c1-35-22-5-2-4-21(18-22)29(6-3-7-30-29)24-17-20(28(34)32-10-14-37-15-11-32)16-23-25(33)19-26(38-27(23)24)31-8-12-36-13-9-31/h2,4-5,16-19,30H,3,6-15H2,1H3/t29-/m1/s1
InChIKeyZAPGVMNIZOKFRV-GDLZYMKVSA-N
MW519.60 g/mol
LogP2.74
Rot. Bonds5

About 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one

8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one (PubChem CID 89052116) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
PubChem CID89052116
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
SMILESCOc1cccc([C@@]2(c3cc(C(=O)N4CCOCC4)cc4c(=O)cc(N5CCOCC5)oc34)CCCN2)c1
InChIInChI=1S/C29H33N3O6/c1-35-22-5-2-4-21(18-22)29(6-3-7-30-29)24-17-20(28(34)32-10-14-37-15-11-32)16-23-25(33)19-26(38-27(23)24)31-8-12-36-13-9-31/h2,4-5,16-19,30H,3,6-15H2,1H3/t29-/m1/s1
InChIKeyZAPGVMNIZOKFRV-GDLZYMKVSA-N
XLogP2.74
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one?
The IUPAC name of 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one (CID 89052116) is 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one?
The canonical SMILES for 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one is COc1cccc([C@@]2(c3cc(C(=O)N4CCOCC4)cc4c(=O)cc(N5CCOCC5)oc34)CCCN2)c1.
What is the InChIKey of 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one?
The InChIKey is ZAPGVMNIZOKFRV-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-35-22-5-2-4-21(18-22)29(6-3-7-30-29)24-17-20(28(34)32-10-14-37-15-11-32)16-23-25(33)19-26(38-27(23)24)31-8-12-36-13-9-31/h2,4-5,16-19,30H,3,6-15H2,1H3/t29-/m1/s1.
What are the key properties of 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one?
8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one has a molecular weight of 519.60 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2-(3-methoxyphenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 89052116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).