[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C22H30N4O2 — CID 97187368

IUPAC[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2ccco2)C1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H30N4O2/c27-22(19-6-3-10-25(16-19)18-21-8-4-15-28-21)26-12-5-11-24(13-14-26)17-20-7-1-2-9-23-20/h1-2,4,7-9,15,19H,3,5-6,10-14,16-18H2/t19-/m0/s1
InChIKeyBXDMUCDDOWTDKJ-IBGZPJMESA-N
MW382.51 g/mol
LogP2.62
Rot. Bonds5

About [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 97187368) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID97187368
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@H]1CCCN(Cc2ccco2)C1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H30N4O2/c27-22(19-6-3-10-25(16-19)18-21-8-4-15-28-21)26-12-5-11-24(13-14-26)17-20-7-1-2-9-23-20/h1-2,4,7-9,15,19H,3,5-6,10-14,16-18H2/t19-/m0/s1
InChIKeyBXDMUCDDOWTDKJ-IBGZPJMESA-N
XLogP2.62
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 72840558
azepan-1-yl-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 5116844
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 97188319
(4S)-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 51940683
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 72901707
[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 97192888
3-[4-[(3S)-1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl]-1H-pyrazin-2-one
CID 99978204
[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 97277137
(4-benzylpiperidin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 3783118
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 72838935
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)piperidin-3-yl]methanone
CID 72892319

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 97187368) is [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C([C@H]1CCCN(Cc2ccco2)C1)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BXDMUCDDOWTDKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O2/c27-22(19-6-3-10-25(16-19)18-21-8-4-15-28-21)26-12-5-11-24(13-14-26)17-20-7-1-2-9-23-20/h1-2,4,7-9,15,19H,3,5-6,10-14,16-18H2/t19-/m0/s1.
What are the key properties of [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 97187368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).