1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid

C27H25NO6 — CID 4266891

IUPAC1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
SMILESCc1c(CC(=O)N2CCCCC2C(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C27H25NO6/c1-15-18-12-20-21(17-8-4-3-5-9-17)14-33-24(20)16(2)25(18)34-27(32)19(15)13-23(29)28-11-7-6-10-22(28)26(30)31/h3-5,8-9,12,14,22H,6-7,10-11,13H2,1-2H3,(H,30,31)
InChIKeyPPPVUBGEIAJAOQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.83
Rot. Bonds4

About 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid

1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 4266891) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID4266891
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
SMILESCc1c(CC(=O)N2CCCCC2C(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C27H25NO6/c1-15-18-12-20-21(17-8-4-3-5-9-17)14-33-24(20)16(2)25(18)34-27(32)19(15)13-23(29)28-11-7-6-10-22(28)26(30)31/h3-5,8-9,12,14,22H,6-7,10-11,13H2,1-2H3,(H,30,31)
InChIKeyPPPVUBGEIAJAOQ-UHFFFAOYSA-N
XLogP4.83
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 6351320
1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3824446
1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3719695
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one
CID 124536134
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid
CID 95372868
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid (CID 4266891) is 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid is Cc1c(CC(=O)N2CCCCC2C(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12.
What is the InChIKey of 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is PPPVUBGEIAJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-15-18-12-20-21(17-8-4-3-5-9-17)14-33-24(20)16(2)25(18)34-27(32)19(15)13-23(29)28-11-7-6-10-22(28)26(30)31/h3-5,8-9,12,14,22H,6-7,10-11,13H2,1-2H3,(H,30,31).
What are the key properties of 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid?
1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4266891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).