2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide

C31H35N5O3 — CID 70140355

IUPAC2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
SMILESCOc1ccc2c(c1)CC[C@@H](C(C(N)=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)[C@@H]2Cc1cccnc1
InChIInChI=1S/C31H35N5O3/c1-39-23-9-11-24-21(18-23)8-10-25(26(24)17-20-5-4-14-33-19-20)29(30(32)37)35-15-12-22(13-16-35)36-28-7-3-2-6-27(28)34-31(36)38/h2-7,9,11,14,18-19,22,25-26,29H,8,10,12-13,15-17H2,1H3,(H2,32,37)(H,34,38)/t25-,26-,29?/m1/s1
InChIKeyYXXMNIBYOUKLFR-CRMLLVLTSA-N
MW525.65 g/mol
LogP3.81
Rot. Bonds7

About 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide

2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 70140355) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
PubChem CID70140355
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
SMILESCOc1ccc2c(c1)CC[C@@H](C(C(N)=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)[C@@H]2Cc1cccnc1
InChIInChI=1S/C31H35N5O3/c1-39-23-9-11-24-21(18-23)8-10-25(26(24)17-20-5-4-14-33-19-20)29(30(32)37)35-15-12-22(13-16-35)36-28-7-3-2-6-27(28)34-31(36)38/h2-7,9,11,14,18-19,22,25-26,29H,8,10,12-13,15-17H2,1H3,(H2,32,37)(H,34,38)/t25-,26-,29?/m1/s1
InChIKeyYXXMNIBYOUKLFR-CRMLLVLTSA-N
XLogP3.81
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide with MolForge

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Related Compounds

N-[(1R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 142042734
N-[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;methane;N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 157201367
N-[(1R,2S)-6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;dihydrochloride
CID 18735040
formic acid;3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 171678507
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 54304920
3-[benzyl-[(3-methoxyphenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67177548
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-[3-(3-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 22671403
2-[2-[benzyl-[(3-methoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67178879
3-[1-[3-(3-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42755443
N-(2,5-dimethoxyphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 23878679

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
The IUPAC name of 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (CID 70140355) is 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
The canonical SMILES for 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is COc1ccc2c(c1)CC[C@@H](C(C(N)=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)[C@@H]2Cc1cccnc1.
What is the InChIKey of 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
The InChIKey is YXXMNIBYOUKLFR-CRMLLVLTSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-39-23-9-11-24-21(18-23)8-10-25(26(24)17-20-5-4-14-33-19-20)29(30(32)37)35-15-12-22(13-16-35)36-28-7-3-2-6-27(28)34-31(36)38/h2-7,9,11,14,18-19,22,25-26,29H,8,10,12-13,15-17H2,1H3,(H2,32,37)(H,34,38)/t25-,26-,29?/m1/s1.
What are the key properties of 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?
2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 70140355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).