(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile

C26H26N2O3 — CID 167498952

IUPAC(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile
SMILESCc1ccccc1-c1cc(=O)oc2cc(CC(C)C(=O)N3CCC[C@H](C#N)C3)ccc12
InChIInChI=1S/C26H26N2O3/c1-17-6-3-4-8-21(17)23-14-25(29)31-24-13-19(9-10-22(23)24)12-18(2)26(30)28-11-5-7-20(15-27)16-28/h3-4,6,8-10,13-14,18,20H,5,7,11-12,16H2,1-2H3/t18?,20-/m1/s1
InChIKeyRRUVDDMWKPGOIQ-ROPPNANJSA-N
MW414.51 g/mol
LogP4.71
Rot. Bonds4

About (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile

(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile (PubChem CID 167498952) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile
PubChem CID167498952
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile
SMILESCc1ccccc1-c1cc(=O)oc2cc(CC(C)C(=O)N3CCC[C@H](C#N)C3)ccc12
InChIInChI=1S/C26H26N2O3/c1-17-6-3-4-8-21(17)23-14-25(29)31-24-13-19(9-10-22(23)24)12-18(2)26(30)28-11-5-7-20(15-27)16-28/h3-4,6,8-10,13-14,18,20H,5,7,11-12,16H2,1-2H3/t18?,20-/m1/s1
InChIKeyRRUVDDMWKPGOIQ-ROPPNANJSA-N
XLogP4.71
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
7-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)-4-(2-methylphenyl)-2H-isoquinolin-1-one
CID 167498254
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
4-[methyl-[[4-(2-methylphenyl)-2-oxochromen-7-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 167498673

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile (CID 167498952) is (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile is Cc1ccccc1-c1cc(=O)oc2cc(CC(C)C(=O)N3CCC[C@H](C#N)C3)ccc12.
What is the InChIKey of (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile?
The InChIKey is RRUVDDMWKPGOIQ-ROPPNANJSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-6-3-4-8-21(17)23-14-25(29)31-24-13-19(9-10-22(23)24)12-18(2)26(30)28-11-5-7-20(15-27)16-28/h3-4,6,8-10,13-14,18,20H,5,7,11-12,16H2,1-2H3/t18?,20-/m1/s1.
What are the key properties of (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile?
(3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoyl]piperidine-3-carbonitrile is sourced from PubChem (CID 167498952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).