1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

C26H39N3O2 — CID 146034954

IUPAC1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC4CCCCC43)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C26H39N3O2/c1-2-28-24-12-5-6-13-25(24)29(26(28)31)23-14-15-27(17-21(23)18-30)16-20-10-7-9-19-8-3-4-11-22(19)20/h5-6,12-13,19-23,30H,2-4,7-11,14-18H2,1H3/t19?,20?,21-,22?,23+/m0/s1
InChIKeyJMVNKFRXSAUTBR-LJEHJJIFSA-N
MW425.62 g/mol
LogP4.28
Rot. Bonds5

About 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 146034954) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID146034954
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC4CCCCC43)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C26H39N3O2/c1-2-28-24-12-5-6-13-25(24)29(26(28)31)23-14-15-27(17-21(23)18-30)16-20-10-7-9-19-8-3-4-11-22(19)20/h5-6,12-13,19-23,30H,2-4,7-11,14-18H2,1H3/t19?,20?,21-,22?,23+/m0/s1
InChIKeyJMVNKFRXSAUTBR-LJEHJJIFSA-N
XLogP4.28
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one with MolForge

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Related Compounds

1-((3R,4R)-1-(Cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidinyl)-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 5311194
1-(2-(18F)fluoroethyl)-3-[(3S,4S)-3-(hydroxymethyl)-1-[[(8S)-spiro[2.5]octan-8-yl]methyl]piperidin-4-yl]benzimidazol-2-one
CID 155523994
(inverted exclamation markA)-J-113397
CID 9887195
1-[(3S,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 57468496
1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one
CID 146034955
1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 155533462
1-[1-(Cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 21186500
US11365205, Example 90
CID 139526828
1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
CID 45266926
1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 45266984
1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
CID 45266990
1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
CID 45267037

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 146034954) is 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCC4CCCCC43)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is JMVNKFRXSAUTBR-LJEHJJIFSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-2-28-24-12-5-6-13-25(24)29(26(28)31)23-14-15-27(17-21(23)18-30)16-20-10-7-9-19-8-3-4-11-22(19)20/h5-6,12-13,19-23,30H,2-4,7-11,14-18H2,1H3/t19?,20?,21-,22?,23+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 425.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 146034954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).