2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone

C21H24N2O3 — CID 110128628

IUPAC2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C21H24N2O3/c24-19-8-11-23(12-9-20(19)26-18-5-2-10-22-14-18)21(25)17-7-6-15-3-1-4-16(15)13-17/h2,5-7,10,13-14,19-20,24H,1,3-4,8-9,11-12H2/t19-,20-/m0/s1
InChIKeyBUWFLECCUYZDKX-PMACEKPBSA-N
MW352.43 g/mol
LogP2.61
Rot. Bonds3

About 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone

2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone (PubChem CID 110128628) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
PubChem CID110128628
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCC2)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1
InChIInChI=1S/C21H24N2O3/c24-19-8-11-23(12-9-20(19)26-18-5-2-10-22-14-18)21(25)17-7-6-15-3-1-4-16(15)13-17/h2,5-7,10,13-14,19-20,24H,1,3-4,8-9,11-12H2/t19-,20-/m0/s1
InChIKeyBUWFLECCUYZDKX-PMACEKPBSA-N
XLogP2.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone with MolForge

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Related Compounds

(2,4-dimethylpyrimidin-5-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128640
(4-pyridin-3-yloxypiperidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 90649725
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078501
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128660
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]acetamide
CID 86996686
[(3S)-3-hydroxypyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 79029502
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110368714
1-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]-2-thiophen-3-ylethanone
CID 110128586
(4-hydroxy-3-methylpiperidin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 114679797
4-(4-pyridin-3-yloxypiperidine-1-carbonyl)benzenesulfonamide
CID 77094306
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone (CID 110128628) is 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone is O=C(c1ccc2c(c1)CCC2)N1CC[C@H](Oc2cccnc2)[C@@H](O)CC1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
The InChIKey is BUWFLECCUYZDKX-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-19-8-11-23(12-9-20(19)26-18-5-2-10-22-14-18)21(25)17-7-6-15-3-1-4-16(15)13-17/h2,5-7,10,13-14,19-20,24H,1,3-4,8-9,11-12H2/t19-,20-/m0/s1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone is sourced from PubChem (CID 110128628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).