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

C17H27N3O — CID 134130624

IUPAC1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIInChI=1S/C17H27N3O/c1-19-5-3-6-20(8-7-19)16-10-15(12-18-13-16)17-11-14(17)4-9-21-2/h10,12-14,17H,3-9,11H2,1-2H3/t14-,17-/m0/s1
InChIKeyPGQPCQRMIKUJAS-YOEHRIQHSA-N
MW289.42 g/mol
LogP2.36
Rot. Bonds5

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

1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane (PubChem CID 134130624) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane
PubChem CID134130624
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIInChI=1S/C17H27N3O/c1-19-5-3-6-20(8-7-19)16-10-15(12-18-13-16)17-11-14(17)4-9-21-2/h10,12-14,17H,3-9,11H2,1-2H3/t14-,17-/m0/s1
InChIKeyPGQPCQRMIKUJAS-YOEHRIQHSA-N
XLogP2.36
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
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]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane (CID 134130624) is 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane is COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1.
What is the InChIKey of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane?
The InChIKey is PGQPCQRMIKUJAS-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H27N3O/c1-19-5-3-6-20(8-7-19)16-10-15(12-18-13-16)17-11-14(17)4-9-21-2/h10,12-14,17H,3-9,11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane?
1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-4-methyl-1,4-diazepane has a molecular weight of 289.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 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]-4-methyl-1,4-diazepane is sourced from PubChem (CID 134130624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).