N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide

C27H37N3O4 — CID 68750847

IUPACN-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
InChIInChI=1S/C27H37N3O4/c1-29-14-11-19(12-15-29)18-7-9-21(10-8-18)26(32)28-24(20-5-3-2-4-6-20)27(33)30-16-13-23-25(30)22(31)17-34-23/h7-10,19-20,23-25H,2-6,11-17H2,1H3,(H,28,32)/t23-,24+,25-/m1/s1
InChIKeyOGBZFAOBGGESPQ-DSNGMDLFSA-N
MW467.61 g/mol
LogP2.74
Rot. Bonds5

About N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide

N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide (PubChem CID 68750847) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide
PubChem CID68750847
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC NameN-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1
InChIInChI=1S/C27H37N3O4/c1-29-14-11-19(12-15-29)18-7-9-21(10-8-18)26(32)28-24(20-5-3-2-4-6-20)27(33)30-16-13-23-25(30)22(31)17-34-23/h7-10,19-20,23-25H,2-6,11-17H2,1H3,(H,28,32)/t23-,24+,25-/m1/s1
InChIKeyOGBZFAOBGGESPQ-DSNGMDLFSA-N
XLogP2.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68778738
N-[(1S)-1-cyclohexyl-2-oxo-2-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68780493
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 24782190
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 163471754
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane
CID 162168263
N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68509414
N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 68512123
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68682366
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 24782440
N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
CID 25006137
N-[(1S)-2-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68508689
N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24965610

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide (CID 68750847) is N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide is CN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C3CCCCC3)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is OGBZFAOBGGESPQ-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-29-14-11-19(12-15-29)18-7-9-21(10-8-18)26(32)28-24(20-5-3-2-4-6-20)27(33)30-16-13-23-25(30)22(31)17-34-23/h7-10,19-20,23-25H,2-6,11-17H2,1H3,(H,28,32)/t23-,24+,25-/m1/s1.
What are the key properties of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide?
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 467.61 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68750847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).