(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol

C19H25N3O — CID 97285618

IUPAC(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
SMILESCc1cccc(CN2CCN(Cc3ccccc3)C[C@H](O)C2)n1
InChIInChI=1S/C19H25N3O/c1-16-6-5-9-18(20-16)13-22-11-10-21(14-19(23)15-22)12-17-7-3-2-4-8-17/h2-9,19,23H,10-15H2,1H3/t19-/m0/s1
InChIKeyMZCUAAXTSOQBPQ-IBGZPJMESA-N
MW311.43 g/mol
LogP2.07
Rot. Bonds4

About (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol

(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol (PubChem CID 97285618) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
PubChem CID97285618
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
SMILESCc1cccc(CN2CCN(Cc3ccccc3)C[C@H](O)C2)n1
InChIInChI=1S/C19H25N3O/c1-16-6-5-9-18(20-16)13-22-11-10-21(14-19(23)15-22)12-17-7-3-2-4-8-17/h2-9,19,23H,10-15H2,1H3/t19-/m0/s1
InChIKeyMZCUAAXTSOQBPQ-IBGZPJMESA-N
XLogP2.07
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol with MolForge

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Related Compounds

(3R)-N-benzyl-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 51635983
1-[(6-methyl-2-pyridinyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918772
4-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 79260870
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
[2-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]methanol
CID 46982833
(3R)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 104975601
(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97278299
(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630
1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 11160034
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
CID 72860692
4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 114351745

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol (CID 97285618) is (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol is Cc1cccc(CN2CCN(Cc3ccccc3)C[C@H](O)C2)n1.
What is the InChIKey of (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol?
The InChIKey is MZCUAAXTSOQBPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O/c1-16-6-5-9-18(20-16)13-22-11-10-21(14-19(23)15-22)12-17-7-3-2-4-8-17/h2-9,19,23H,10-15H2,1H3/t19-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol?
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol has a molecular weight of 311.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 97285618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).