(6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol

C14H23ClN4O — CID 99972764

IUPAC(6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
SMILESCN(C)CCN1CCN(c2ccc(Cl)cn2)C[C@@H](O)C1
InChIInChI=1S/C14H23ClN4O/c1-17(2)5-6-18-7-8-19(11-13(20)10-18)14-4-3-12(15)9-16-14/h3-4,9,13,20H,5-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyHPYMKGYGPYQAHG-ZDUSSCGKSA-N
MW298.82 g/mol
LogP0.78
Rot. Bonds4

About (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol

(6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol (PubChem CID 99972764) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
PubChem CID99972764
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name(6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
SMILESCN(C)CCN1CCN(c2ccc(Cl)cn2)C[C@@H](O)C1
InChIInChI=1S/C14H23ClN4O/c1-17(2)5-6-18-7-8-19(11-13(20)10-18)14-4-3-12(15)9-16-14/h3-4,9,13,20H,5-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyHPYMKGYGPYQAHG-ZDUSSCGKSA-N
XLogP0.78
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol (CID 99972764) is (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol is CN(C)CCN1CCN(c2ccc(Cl)cn2)C[C@@H](O)C1.
What is the InChIKey of (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol?
The InChIKey is HPYMKGYGPYQAHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-17(2)5-6-18-7-8-19(11-13(20)10-18)14-4-3-12(15)9-16-14/h3-4,9,13,20H,5-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol?
(6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol has a molecular weight of 298.82 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(5-chloro-2-pyridinyl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 99972764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).