tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde

C30H47N5O6 — CID 168881988

IUPACtert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde
SMILESCC(C)(C)OC=O.CN(C=O)c1c(NC2CCCCC2)cccc1N(C)C1CCC(=O)NC1=O.O=CN1CCCC1
InChIInChI=1S/C20H28N4O3.C5H9NO.C5H10O2/c1-23(13-25)19-15(21-14-7-4-3-5-8-14)9-6-10-16(19)24(2)17-11-12-18(26)22-20(17)27;7-5-6-3-1-2-4-6;1-5(2,3)7-4-6/h6,9-10,13-14,17,21H,3-5,7-8,11-12H2,1-2H3,(H,22,26,27);5H,1-4H2;4H,1-3H3
InChIKeyVHEYDAYVVZHIIS-UHFFFAOYSA-N
MW573.74 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde

tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde (PubChem CID 168881988) has the molecular formula C30H47N5O6 and a molecular weight of 573.74 g/mol. Its IUPAC name is tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Nametert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde
PubChem CID168881988
Molecular FormulaC30H47N5O6
Molecular Weight573.74 g/mol
Exact Mass573.35
IUPAC Nametert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde
SMILESCC(C)(C)OC=O.CN(C=O)c1c(NC2CCCCC2)cccc1N(C)C1CCC(=O)NC1=O.O=CN1CCCC1
InChIInChI=1S/C20H28N4O3.C5H9NO.C5H10O2/c1-23(13-25)19-15(21-14-7-4-3-5-8-14)9-6-10-16(19)24(2)17-11-12-18(26)22-20(17)27;7-5-6-3-1-2-4-6;1-5(2,3)7-4-6/h6,9-10,13-14,17,21H,3-5,7-8,11-12H2,1-2H3,(H,22,26,27);5H,1-4H2;4H,1-3H3
InChIKeyVHEYDAYVVZHIIS-UHFFFAOYSA-N
XLogP3.46
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]piperidine-1-carboxylate
CID 167009795
4-(cyclohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146870687
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 156735915
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-ethylphenyl]-N-methylformamide
CID 156836959
1-N-cyclooctyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726463
4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[1-[3-[[(3R)-2,6-dioxopiperidin-3-yl]-methylamino]phenyl]piperidin-4-yl]-N-methylcarbamate
CID 170624579
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclodecane-1-carboxylic acid
CID 167036686
1-N-cyclopentyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726461
4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol
CID 167469961
N-[3-[(2,2-dimethylpiperidin-1-yl)sulfinylmethyl]phenyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-3-[formyl(methyl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetamide
CID 167470598

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde?
The IUPAC name of tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde (CID 168881988) is tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde?
The canonical SMILES for tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde is CC(C)(C)OC=O.CN(C=O)c1c(NC2CCCCC2)cccc1N(C)C1CCC(=O)NC1=O.O=CN1CCCC1.
What is the InChIKey of tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde?
The InChIKey is VHEYDAYVVZHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.C5H9NO.C5H10O2/c1-23(13-25)19-15(21-14-7-4-3-5-8-14)9-6-10-16(19)24(2)17-11-12-18(26)22-20(17)27;7-5-6-3-1-2-4-6;1-5(2,3)7-4-6/h6,9-10,13-14,17,21H,3-5,7-8,11-12H2,1-2H3,(H,22,26,27);5H,1-4H2;4H,1-3H3.
What are the key properties of tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde?
tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde has a molecular weight of 573.74 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;N-[2-(cyclohexylamino)-6-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]-N-methylformamide;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 168881988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).