4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide

C27H42N4O7 — CID 66741991

IUPAC4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide
SMILESCN(CC12OCC3OC(C)(C)OC3C1OC(C)(C)O2)C(=O)C1CCC(NCC(=O)N2CCCC2C#N)CC1
InChIInChI=1S/C27H42N4O7/c1-25(2)35-20-15-34-27(23(22(20)36-25)37-26(3,4)38-27)16-30(5)24(33)17-8-10-18(11-9-17)29-14-21(32)31-12-6-7-19(31)13-28/h17-20,22-23,29H,6-12,14-16H2,1-5H3
InChIKeyNDXPMKFQJQNFCN-UHFFFAOYSA-N
MW534.65 g/mol
LogP1.51
Rot. Bonds6

About 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide

4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 66741991) has the molecular formula C27H42N4O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide
PubChem CID66741991
Molecular FormulaC27H42N4O7
Molecular Weight534.65 g/mol
Exact Mass534.31
IUPAC Name4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide
SMILESCN(CC12OCC3OC(C)(C)OC3C1OC(C)(C)O2)C(=O)C1CCC(NCC(=O)N2CCCC2C#N)CC1
InChIInChI=1S/C27H42N4O7/c1-25(2)35-20-15-34-27(23(22(20)36-25)37-26(3,4)38-27)16-30(5)24(33)17-8-10-18(11-9-17)29-14-21(32)31-12-6-7-19(31)13-28/h17-20,22-23,29H,6-12,14-16H2,1-5H3
InChIKeyNDXPMKFQJQNFCN-UHFFFAOYSA-N
XLogP1.51
TPSA122.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
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[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate
CID 88575725
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
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4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
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CID 10090880
(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223
[(3aR,5R,6S,6aR)-5-[(4-aminopiperidin-1-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate;[(3aR,5R,6S,6aR)-5-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylpropanoate
CID 160526767
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1-[3-[[1-[(2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl)methyl]-4-methylpiperidin-4-yl]amino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile;N,N-dimethylpropanamide
CID 143865043
[(3aR,5S,7S,7aR)-7-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 143865052
5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-methyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 140558193

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide (CID 66741991) is 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide is CN(CC12OCC3OC(C)(C)OC3C1OC(C)(C)O2)C(=O)C1CCC(NCC(=O)N2CCCC2C#N)CC1.
What is the InChIKey of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is NDXPMKFQJQNFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O7/c1-25(2)35-20-15-34-27(23(22(20)36-25)37-26(3,4)38-27)16-30(5)24(33)17-8-10-18(11-9-17)29-14-21(32)31-12-6-7-19(31)13-28/h17-20,22-23,29H,6-12,14-16H2,1-5H3.
What are the key properties of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide?
4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-N-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66741991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).