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

C26H27NO6 — CID 41081076

IUPAC(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIInChI=1S/C26H27NO6/c1-3-8-20(27-26(30)31-15-17-9-5-4-6-10-17)25(29)33-22-14-16(2)13-21-23(22)18-11-7-12-19(18)24(28)32-21/h4-6,9-10,13-14,20H,3,7-8,11-12,15H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyWNROXZPOKSQTRQ-FQEVSTJZSA-N
MW449.50 g/mol
LogP4.59
Rot. Bonds7

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

(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 41081076) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID41081076
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIInChI=1S/C26H27NO6/c1-3-8-20(27-26(30)31-15-17-9-5-4-6-10-17)25(29)33-22-14-16(2)13-21-23(22)18-11-7-12-19(18)24(28)32-21/h4-6,9-10,13-14,20H,3,7-8,11-12,15H2,1-2H3,(H,27,30)/t20-/m0/s1
InChIKeyWNROXZPOKSQTRQ-FQEVSTJZSA-N
XLogP4.59
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.59
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) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830601
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(4-phenylmethoxyphenyl)acetamide
CID 3832700
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate (CID 41081076) is (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate is CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3.
What is the InChIKey of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is WNROXZPOKSQTRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-8-20(27-26(30)31-15-17-9-5-4-6-10-17)25(29)33-22-14-16(2)13-21-23(22)18-11-7-12-19(18)24(28)32-21/h4-6,9-10,13-14,20H,3,7-8,11-12,15H2,1-2H3,(H,27,30)/t20-/m0/s1.
What are the key properties of (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate?
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 449.50 g/mol, XLogP of 4.59, 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) (2S)-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 41081076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).