(1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol

C13H22N4O2 — CID 170272183

IUPAC(1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol
SMILESCOc1cc(N)ncc1N1CCN[C@@H]([C@H](C)O)CC1
InChIInChI=1S/C13H22N4O2/c1-9(18)10-3-5-17(6-4-15-10)11-8-16-13(14)7-12(11)19-2/h7-10,15,18H,3-6H2,1-2H3,(H2,14,16)/t9-,10+/m0/s1
InChIKeyPFVOVITZUMDYQS-VHSXEESVSA-N
MW266.34 g/mol
LogP0.22
Rot. Bonds3

About (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol

(1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol (PubChem CID 170272183) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol
PubChem CID170272183
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol
SMILESCOc1cc(N)ncc1N1CCN[C@@H]([C@H](C)O)CC1
InChIInChI=1S/C13H22N4O2/c1-9(18)10-3-5-17(6-4-15-10)11-8-16-13(14)7-12(11)19-2/h7-10,15,18H,3-6H2,1-2H3,(H2,14,16)/t9-,10+/m0/s1
InChIKeyPFVOVITZUMDYQS-VHSXEESVSA-N
XLogP0.22
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol?
The IUPAC name of (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol (CID 170272183) is (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol?
The canonical SMILES for (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol is COc1cc(N)ncc1N1CCN[C@@H]([C@H](C)O)CC1.
What is the InChIKey of (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol?
The InChIKey is PFVOVITZUMDYQS-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(18)10-3-5-17(6-4-15-10)11-8-16-13(14)7-12(11)19-2/h7-10,15,18H,3-6H2,1-2H3,(H2,14,16)/t9-,10+/m0/s1.
What are the key properties of (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol?
(1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol has a molecular weight of 266.34 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5R)-1-(6-amino-4-methoxy-3-pyridinyl)-1,4-diazepan-5-yl]ethanol is sourced from PubChem (CID 170272183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).