(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol

C19H27N3O — CID 97277235

IUPAC(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
SMILESO[C@H]1CN(CCCn2cccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H27N3O/c23-19-16-21(12-6-11-20-9-4-5-10-20)13-14-22(17-19)15-18-7-2-1-3-8-18/h1-5,7-10,19,23H,6,11-17H2/t19-/m0/s1
InChIKeyYYTZJBGXVVAQHK-IBGZPJMESA-N
MW313.44 g/mol
LogP2.06
Rot. Bonds6

About (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol

(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol (PubChem CID 97277235) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
PubChem CID97277235
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
SMILESO[C@H]1CN(CCCn2cccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H27N3O/c23-19-16-21(12-6-11-20-9-4-5-10-20)13-14-22(17-19)15-18-7-2-1-3-8-18/h1-5,7-10,19,23H,6,11-17H2/t19-/m0/s1
InChIKeyYYTZJBGXVVAQHK-IBGZPJMESA-N
XLogP2.06
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 98863466
(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
CID 100599963
(3R)-1-benzylazepan-3-ol
CID 124585423
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1,2-dibenzylpyrazolidin-4-ol
CID 12543345

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol (CID 97277235) is (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol is O[C@H]1CN(CCCn2cccc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol?
The InChIKey is YYTZJBGXVVAQHK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27N3O/c23-19-16-21(12-6-11-20-9-4-5-10-20)13-14-22(17-19)15-18-7-2-1-3-8-18/h1-5,7-10,19,23H,6,11-17H2/t19-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol?
(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol has a molecular weight of 313.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 97277235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).