1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane

C16H25N3O — CID 134147102

IUPAC1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2CCCNCC2)c1
InChIInChI=1S/C16H25N3O/c1-20-8-3-13-10-16(13)14-9-15(12-18-11-14)19-6-2-4-17-5-7-19/h9,11-13,16-17H,2-8,10H2,1H3/t13-,16-/m0/s1
InChIKeyFTYHMMVUGBYQCJ-BBRMVZONSA-N
MW275.40 g/mol
LogP2.02
Rot. Bonds5

About 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane

1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane (PubChem CID 134147102) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane
PubChem CID134147102
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2CCCNCC2)c1
InChIInChI=1S/C16H25N3O/c1-20-8-3-13-10-16(13)14-9-15(12-18-11-14)19-6-2-4-17-5-7-19/h9,11-13,16-17H,2-8,10H2,1H3/t13-,16-/m0/s1
InChIKeyFTYHMMVUGBYQCJ-BBRMVZONSA-N
XLogP2.02
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane (CID 134147102) is 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane is COCC[C@H]1C[C@@H]1c1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane?
The InChIKey is FTYHMMVUGBYQCJ-BBRMVZONSA-N. The full InChI is InChI=1S/C16H25N3O/c1-20-8-3-13-10-16(13)14-9-15(12-18-11-14)19-6-2-4-17-5-7-19/h9,11-13,16-17H,2-8,10H2,1H3/t13-,16-/m0/s1.
What are the key properties of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane?
1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane has a molecular weight of 275.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 134147102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).