[1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone

C24H31N3O3 — CID 53392068

IUPAC[1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN([C@H]3CN(Cc4cccnc4)CC[C@@H]3O)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-30-21-6-4-19(5-7-21)24(29)20-8-13-27(14-9-20)22-17-26(12-10-23(22)28)16-18-3-2-11-25-15-18/h2-7,11,15,20,22-23,28H,8-10,12-14,16-17H2,1H3/t22-,23-/m0/s1
InChIKeyMWHSDCDDDAGHFI-GOTSBHOMSA-N
MW409.53 g/mol
LogP2.62
Rot. Bonds6

About [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone

[1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 53392068) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID53392068
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN([C@H]3CN(Cc4cccnc4)CC[C@@H]3O)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-30-21-6-4-19(5-7-21)24(29)20-8-13-27(14-9-20)22-17-26(12-10-23(22)28)16-18-3-2-11-25-15-18/h2-7,11,15,20,22-23,28H,8-10,12-14,16-17H2,1H3/t22-,23-/m0/s1
InChIKeyMWHSDCDDDAGHFI-GOTSBHOMSA-N
XLogP2.62
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone (CID 53392068) is [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4cccnc4)CC[C@@H]3O)CC2)cc1.
What is the InChIKey of [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MWHSDCDDDAGHFI-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-30-21-6-4-19(5-7-21)24(29)20-8-13-27(14-9-20)22-17-26(12-10-23(22)28)16-18-3-2-11-25-15-18/h2-7,11,15,20,22-23,28H,8-10,12-14,16-17H2,1H3/t22-,23-/m0/s1.
What are the key properties of [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone?
[1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 409.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 53392068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).