(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C30H27NO6 — CID 6568167

IUPAC(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1cc(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C30H27NO6/c1-19-15-25-27(22-13-8-14-23(22)28(32)36-25)26(16-19)37-29(33)24(17-20-9-4-2-5-10-20)31-30(34)35-18-21-11-6-3-7-12-21/h2-7,9-12,15-16,24H,8,13-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1
InChIKeyWJDVYRYAOKQEIX-XMMPIXPASA-N
MW497.55 g/mol
LogP5.03
Rot. Bonds7

About (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 6568167) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID6568167
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1cc(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C30H27NO6/c1-19-15-25-27(22-13-8-14-23(22)28(32)36-25)26(16-19)37-29(33)24(17-20-9-4-2-5-10-20)31-30(34)35-18-21-11-6-3-7-12-21/h2-7,9-12,15-16,24H,8,13-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1
InChIKeyWJDVYRYAOKQEIX-XMMPIXPASA-N
XLogP5.03
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(4-phenylmethoxyphenyl)acetamide
CID 3832700
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 44664455
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 6568167) is (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is Cc1cc(OC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WJDVYRYAOKQEIX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H27NO6/c1-19-15-25-27(22-13-8-14-23(22)28(32)36-25)26(16-19)37-29(33)24(17-20-9-4-2-5-10-20)31-30(34)35-18-21-11-6-3-7-12-21/h2-7,9-12,15-16,24H,8,13-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1.
What are the key properties of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 497.55 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 6568167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).