(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one

C29H36N2O4 — CID 118284259

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one
SMILESCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIInChI=1S/C29H36N2O4/c1-21-18-24(6-9-26(21)34-17-16-30-14-11-29(12-15-30)19-33-20-29)31-13-10-27(28(31)32)35-25-7-4-23(5-8-25)22-2-3-22/h4-9,18,22,27H,2-3,10-17,19-20H2,1H3/t27-/m0/s1
InChIKeyKEHZTWRPBKUYEF-MHZLTWQESA-N
MW476.62 g/mol
LogP4.55
Rot. Bonds8

About (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one

(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 118284259) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one
PubChem CID118284259
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one
SMILESCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIInChI=1S/C29H36N2O4/c1-21-18-24(6-9-26(21)34-17-16-30-14-11-29(12-15-30)19-33-20-29)31-13-10-27(28(31)32)35-25-7-4-23(5-8-25)22-2-3-22/h4-9,18,22,27H,2-3,10-17,19-20H2,1H3/t27-/m0/s1
InChIKeyKEHZTWRPBKUYEF-MHZLTWQESA-N
XLogP4.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one (CID 118284259) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one is Cc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2.
What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one?
The InChIKey is KEHZTWRPBKUYEF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H36N2O4/c1-21-18-24(6-9-26(21)34-17-16-30-14-11-29(12-15-30)19-33-20-29)31-13-10-27(28(31)32)35-25-7-4-23(5-8-25)22-2-3-22/h4-9,18,22,27H,2-3,10-17,19-20H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one?
(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 476.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).