methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate

C33H35N3O3 — CID 159318713

IUPACmethyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESCOC(=O)C1=Cc2cc(C=Cc3cc(CC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2C1
InChIInChI=1S/C33H35N3O3/c1-23-4-5-25(18-32(37)27-9-6-24(7-10-27)22-36-14-12-35(2)13-15-36)16-28(23)11-8-26-17-29-19-30(33(38)39-3)20-31(29)34-21-26/h4-11,16-17,19,21H,12-15,18,20,22H2,1-3H3
InChIKeyLDMAYZLZSFAYGZ-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.85
Rot. Bonds8

About methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate

methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate (PubChem CID 159318713) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate
PubChem CID159318713
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Namemethyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESCOC(=O)C1=Cc2cc(C=Cc3cc(CC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2C1
InChIInChI=1S/C33H35N3O3/c1-23-4-5-25(18-32(37)27-9-6-24(7-10-27)22-36-14-12-35(2)13-15-36)16-28(23)11-8-26-17-29-19-30(33(38)39-3)20-31(29)34-21-26/h4-11,16-17,19,21H,12-15,18,20,22H2,1-3H3
InChIKeyLDMAYZLZSFAYGZ-UHFFFAOYSA-N
XLogP4.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid
CID 161345451
methyl 3-[2-[3-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-4-methylphenyl]ethyl]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 157160006
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 121249779
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
CID 160817387
2-[4-methyl-3-[[4-[5-(5-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158655084
2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone
CID 162283221
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 11501462
2-[3-[2-(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)ethyl]-4-methylphenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157312484
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate (CID 159318713) is methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate is COC(=O)C1=Cc2cc(C=Cc3cc(CC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cnc2C1.
What is the InChIKey of methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate?
The InChIKey is LDMAYZLZSFAYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-23-4-5-25(18-32(37)27-9-6-24(7-10-27)22-36-14-12-35(2)13-15-36)16-28(23)11-8-26-17-29-19-30(33(38)39-3)20-31(29)34-21-26/h4-11,16-17,19,21H,12-15,18,20,22H2,1-3H3.
What are the key properties of methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate?
methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]ethenyl]-7H-cyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 159318713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).