methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate

C23H29N5O4 — CID 141256673

IUPACmethyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(CN2CCN(C(=O)c3ccc(NC(=O)NC4CCC4)cc3)CC2)c1
InChIInChI=1S/C23H29N5O4/c1-32-22(30)17-13-20(24-14-17)15-27-9-11-28(12-10-27)21(29)16-5-7-19(8-6-16)26-23(31)25-18-3-2-4-18/h5-8,13-14,18,24H,2-4,9-12,15H2,1H3,(H2,25,26,31)
InChIKeyIEODJYXXDCDZMB-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.43
Rot. Bonds6

About methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate

methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 141256673) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate
PubChem CID141256673
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Namemethyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(CN2CCN(C(=O)c3ccc(NC(=O)NC4CCC4)cc3)CC2)c1
InChIInChI=1S/C23H29N5O4/c1-32-22(30)17-13-20(24-14-17)15-27-9-11-28(12-10-27)21(29)16-5-7-19(8-6-16)26-23(31)25-18-3-2-4-18/h5-8,13-14,18,24H,2-4,9-12,15H2,1H3,(H2,25,26,31)
InChIKeyIEODJYXXDCDZMB-UHFFFAOYSA-N
XLogP2.43
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

N-cyclobutyl-2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 66661222
2-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66661457
2-[4-[4-(cyclopropylcarbamoylamino)benzoyl]piperazin-1-yl]-N-ethylacetamide
CID 55829505
methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate
CID 42393817
methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884
1-cyclobutyl-3-[4-[(2S)-2-methylpiperazine-1-carbonyl]phenyl]urea;hydrochloride
CID 66878377
4-(4-acetamidobenzoyl)-N-cyclohexylpiperazine-1-carboxamide
CID 110812233
1-cyclohexyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiourea
CID 47510342
methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
CID 17217886
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate (CID 141256673) is methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(CN2CCN(C(=O)c3ccc(NC(=O)NC4CCC4)cc3)CC2)c1.
What is the InChIKey of methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IEODJYXXDCDZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-32-22(30)17-13-20(24-14-17)15-27-9-11-28(12-10-27)21(29)16-5-7-19(8-6-16)26-23(31)25-18-3-2-4-18/h5-8,13-14,18,24H,2-4,9-12,15H2,1H3,(H2,25,26,31).
What are the key properties of methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate?
methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[4-(cyclobutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 141256673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).