(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

C29H30N4O2 — CID 26228751

IUPAC(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccnc3ccccc23)C[C@H](OCc2ccncc2)CN1CCc1ccccc1
InChIInChI=1S/C29H30N4O2/c34-29-21-32(18-25-12-16-31-28-9-5-4-8-27(25)28)19-26(35-22-24-10-14-30-15-11-24)20-33(29)17-13-23-6-2-1-3-7-23/h1-12,14-16,26H,13,17-22H2/t26-/m0/s1
InChIKeyYESZKVZQXZFPCW-SANMLTNESA-N
MW466.59 g/mol
LogP4.10
Rot. Bonds8

About (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26228751) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
PubChem CID26228751
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccnc3ccccc23)C[C@H](OCc2ccncc2)CN1CCc1ccccc1
InChIInChI=1S/C29H30N4O2/c34-29-21-32(18-25-12-16-31-28-9-5-4-8-27(25)28)19-26(35-22-24-10-14-30-15-11-24)20-33(29)17-13-23-6-2-1-3-7-23/h1-12,14-16,26H,13,17-22H2/t26-/m0/s1
InChIKeyYESZKVZQXZFPCW-SANMLTNESA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 45163509
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 28739133
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232462
(6S)-4-[(2R)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232464
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 29180937
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45165363
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
CID 29183197

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one (CID 26228751) is (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one is O=C1CN(Cc2ccnc3ccccc23)C[C@H](OCc2ccncc2)CN1CCc1ccccc1.
What is the InChIKey of (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is YESZKVZQXZFPCW-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N4O2/c34-29-21-32(18-25-12-16-31-28-9-5-4-8-27(25)28)19-26(35-22-24-10-14-30-15-11-24)20-33(29)17-13-23-6-2-1-3-7-23/h1-12,14-16,26H,13,17-22H2/t26-/m0/s1.
What are the key properties of (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one?
(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 466.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26228751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).