1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one

C21H35N5O — CID 134699706

IUPAC1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one
SMILESCC(CCC(=O)N1CCCN(Cc2cccnc2N)CC1)N1CCCCC1
InChIInChI=1S/C21H35N5O/c1-18(25-12-3-2-4-13-25)8-9-20(27)26-14-6-11-24(15-16-26)17-19-7-5-10-23-21(19)22/h5,7,10,18H,2-4,6,8-9,11-17H2,1H3,(H2,22,23)
InChIKeyQOKFDTHPVQLEEX-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.35
Rot. Bonds6

About 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one

1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one (PubChem CID 134699706) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one
PubChem CID134699706
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one
SMILESCC(CCC(=O)N1CCCN(Cc2cccnc2N)CC1)N1CCCCC1
InChIInChI=1S/C21H35N5O/c1-18(25-12-3-2-4-13-25)8-9-20(27)26-14-6-11-24(15-16-26)17-19-7-5-10-23-21(19)22/h5,7,10,18H,2-4,6,8-9,11-17H2,1H3,(H2,22,23)
InChIKeyQOKFDTHPVQLEEX-UHFFFAOYSA-N
XLogP2.35
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one with MolForge

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Related Compounds

1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
3-[(4-butan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 55116433
3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62472253
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-4-morpholin-4-ylpentan-1-one
CID 91839686
(2R)-N-[(2-amino-3-pyridinyl)methyl]-2-methyl-3-piperidin-1-ylpropanamide
CID 125442236
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 114236147
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
CID 91785686
5-amino-4-methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 82013925
1-phenyl-4-[(4R)-4-piperidin-1-ylpentanoyl]piperazin-2-one
CID 96578207
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 124751138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one?
The IUPAC name of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one (CID 134699706) is 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one?
The canonical SMILES for 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one is CC(CCC(=O)N1CCCN(Cc2cccnc2N)CC1)N1CCCCC1.
What is the InChIKey of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one?
The InChIKey is QOKFDTHPVQLEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-18(25-12-3-2-4-13-25)8-9-20(27)26-14-6-11-24(15-16-26)17-19-7-5-10-23-21(19)22/h5,7,10,18H,2-4,6,8-9,11-17H2,1H3,(H2,22,23).
What are the key properties of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one?
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one has a molecular weight of 373.55 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 134699706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).