1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one

C18H29N5O2 — CID 124997503

IUPAC1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESNc1cnc(C[C@H]2CCCN(C(=O)CCN3CCOCC3)CC2)cn1
InChIInChI=1S/C18H29N5O2/c19-17-14-20-16(13-21-17)12-15-2-1-5-23(7-3-15)18(24)4-6-22-8-10-25-11-9-22/h13-15H,1-12H2,(H2,19,21)/t15-/m0/s1
InChIKeyRAQVGTMBXJQGOH-HNNXBMFYSA-N
MW347.46 g/mol
LogP0.95
Rot. Bonds5

About 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one

1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 124997503) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID124997503
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESNc1cnc(C[C@H]2CCCN(C(=O)CCN3CCOCC3)CC2)cn1
InChIInChI=1S/C18H29N5O2/c19-17-14-20-16(13-21-17)12-15-2-1-5-23(7-3-15)18(24)4-6-22-8-10-25-11-9-22/h13-15H,1-12H2,(H2,19,21)/t15-/m0/s1
InChIKeyRAQVGTMBXJQGOH-HNNXBMFYSA-N
XLogP0.95
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one (CID 124997503) is 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one is Nc1cnc(C[C@H]2CCCN(C(=O)CCN3CCOCC3)CC2)cn1.
What is the InChIKey of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is RAQVGTMBXJQGOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N5O2/c19-17-14-20-16(13-21-17)12-15-2-1-5-23(7-3-15)18(24)4-6-22-8-10-25-11-9-22/h13-15H,1-12H2,(H2,19,21)/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one?
1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 347.46 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 124997503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).