N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

C26H31N5O3 — CID 88908344

IUPACN-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(=O)n(CC#N)c4)CC3)C2)c1
InChIInChI=1S/C26H31N5O3/c1-18-3-2-4-20(13-18)26(34)28-14-24(32)29-22-16-31(17-22)23-8-5-19(6-9-23)21-7-10-25(33)30(15-21)12-11-27/h2-4,7,10,13,15,19,22-23H,5-6,8-9,12,14,16-17H2,1H3,(H,28,34)(H,29,32)
InChIKeyKCCNBNNNSNTVHY-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.94
Rot. Bonds7

About N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide

N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 88908344) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
PubChem CID88908344
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(=O)n(CC#N)c4)CC3)C2)c1
InChIInChI=1S/C26H31N5O3/c1-18-3-2-4-20(13-18)26(34)28-14-24(32)29-22-16-31(17-22)23-8-5-19(6-9-23)21-7-10-25(33)30(15-21)12-11-27/h2-4,7,10,13,15,19,22-23H,5-6,8-9,12,14,16-17H2,1H3,(H,28,34)(H,29,32)
InChIKeyKCCNBNNNSNTVHY-UHFFFAOYSA-N
XLogP1.94
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide with MolForge

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Related Compounds

N-[2-[[1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541907
N-[2-[[1-[4-(3-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59541797
3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
CID 59541764
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
N-[2-[[1-[4-hydroxy-4-(1-methylimidazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70880486
N-[2-[[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70880483
N-[2-[[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46927117
N-[2-[[1-[4-hydroxy-4-[3-(methanesulfonamido)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 70842047
N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 59361563
N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
CID 160900517
3-methyl-N-[2-oxo-2-[(6-oxopiperidin-3-yl)amino]ethyl]benzamide
CID 63373773
N-(1-cyclopropylpyrrolidin-3-yl)-3-methylbenzamide
CID 47938718

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide (CID 88908344) is N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(=O)n(CC#N)c4)CC3)C2)c1.
What is the InChIKey of N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is KCCNBNNNSNTVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18-3-2-4-20(13-18)26(34)28-14-24(32)29-22-16-31(17-22)23-8-5-19(6-9-23)21-7-10-25(33)30(15-21)12-11-27/h2-4,7,10,13,15,19,22-23H,5-6,8-9,12,14,16-17H2,1H3,(H,28,34)(H,29,32).
What are the key properties of N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 461.57 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[1-(cyanomethyl)-6-oxo-3-pyridinyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 88908344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).