1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one

C33H35N3O3 — CID 18694297

IUPAC1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one
SMILESCc1cc(N2CCCC2=O)ccc1-c1ccc(C(=O)N2CCCc3cc4c(cc32)C2(CCNCC2)CO4)cc1
InChIInChI=1S/C33H35N3O3/c1-22-18-26(35-16-3-5-31(35)37)10-11-27(22)23-6-8-24(9-7-23)32(38)36-17-2-4-25-19-30-28(20-29(25)36)33(21-39-30)12-14-34-15-13-33/h6-11,18-20,34H,2-5,12-17,21H2,1H3
InChIKeyLYGJUAWRGAUNLF-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.40
Rot. Bonds3

About 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one

1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one (PubChem CID 18694297) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one
PubChem CID18694297
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one
SMILESCc1cc(N2CCCC2=O)ccc1-c1ccc(C(=O)N2CCCc3cc4c(cc32)C2(CCNCC2)CO4)cc1
InChIInChI=1S/C33H35N3O3/c1-22-18-26(35-16-3-5-31(35)37)10-11-27(22)23-6-8-24(9-7-23)32(38)36-17-2-4-25-19-30-28(20-29(25)36)33(21-39-30)12-14-34-15-13-33/h6-11,18-20,34H,2-5,12-17,21H2,1H3
InChIKeyLYGJUAWRGAUNLF-UHFFFAOYSA-N
XLogP5.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one (CID 18694297) is 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one is Cc1cc(N2CCCC2=O)ccc1-c1ccc(C(=O)N2CCCc3cc4c(cc32)C2(CCNCC2)CO4)cc1.
What is the InChIKey of 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is LYGJUAWRGAUNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-22-18-26(35-16-3-5-31(35)37)10-11-27(22)23-6-8-24(9-7-23)32(38)36-17-2-4-25-19-30-28(20-29(25)36)33(21-39-30)12-14-34-15-13-33/h6-11,18-20,34H,2-5,12-17,21H2,1H3.
What are the key properties of 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one?
1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 521.66 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[4-(spiro[2,6,7,8-tetrahydrofuro[2,3-g]quinoline-3,4'-piperidine]-5-carbonyl)phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 18694297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).