6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one

C30H32N2O2 — CID 142842603

IUPAC6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
SMILESCC1=CC=C(c2ccc3oc(=O)cc(NC4CCN(C/C=C/c5ccccc5)CC4)c3c2)CC1
InChIInChI=1S/C30H32N2O2/c1-22-9-11-24(12-10-22)25-13-14-29-27(20-25)28(21-30(33)34-29)31-26-15-18-32(19-16-26)17-5-8-23-6-3-2-4-7-23/h2-9,11,13-14,20-21,26,31H,10,12,15-19H2,1H3/b8-5+
InChIKeyRVDGVBFSFMZGLX-VMPITWQZSA-N
MW452.60 g/mol
LogP6.51
Rot. Bonds6

About 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one

6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 142842603) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID142842603
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
SMILESCC1=CC=C(c2ccc3oc(=O)cc(NC4CCN(C/C=C/c5ccccc5)CC4)c3c2)CC1
InChIInChI=1S/C30H32N2O2/c1-22-9-11-24(12-10-22)25-13-14-29-27(20-25)28(21-30(33)34-29)31-26-15-18-32(19-16-26)17-5-8-23-6-3-2-4-7-23/h2-9,11,13-14,20-21,26,31H,10,12,15-19H2,1H3/b8-5+
InChIKeyRVDGVBFSFMZGLX-VMPITWQZSA-N
XLogP6.51
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 20817848
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
CID 121432996
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
6-hydroxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
CID 2036508
5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 665940
2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate
CID 44666490
4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 10249946
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 22348235
1-[2-(dimethylamino)ethyl]-3-[[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]pyrazin-2-one
CID 74376083
4-(2-dibenzofuran-2-yloxyethyl)-1-[(E)-3-phenylprop-2-enyl]piperidine
CID 18621602

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one (CID 142842603) is 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one is CC1=CC=C(c2ccc3oc(=O)cc(NC4CCN(C/C=C/c5ccccc5)CC4)c3c2)CC1.
What is the InChIKey of 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is RVDGVBFSFMZGLX-VMPITWQZSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-22-9-11-24(12-10-22)25-13-14-29-27(20-25)28(21-30(33)34-29)31-26-15-18-32(19-16-26)17-5-8-23-6-3-2-4-7-23/h2-9,11,13-14,20-21,26,31H,10,12,15-19H2,1H3/b8-5+.
What are the key properties of 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 452.60 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 142842603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).