1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone

C28H29N5O2 — CID 125020112

IUPAC1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C28H29N5O2/c1-21(34)33-15-14-32(18-22-6-2-10-26(17-22)35-28-30-12-5-13-31-28)19-23(20-33)16-25-8-3-7-24-9-4-11-29-27(24)25/h2-13,17,23H,14-16,18-20H2,1H3/t23-/m0/s1
InChIKeyYASVONYABNSKOO-QHCPKHFHSA-N
MW467.57 g/mol
LogP4.34
Rot. Bonds6

About 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 125020112) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID125020112
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C28H29N5O2/c1-21(34)33-15-14-32(18-22-6-2-10-26(17-22)35-28-30-12-5-13-31-28)19-23(20-33)16-25-8-3-7-24-9-4-11-29-27(24)25/h2-13,17,23H,14-16,18-20H2,1H3/t23-/m0/s1
InChIKeyYASVONYABNSKOO-QHCPKHFHSA-N
XLogP4.34
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 72922477
(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
CID 125023104
1-[[3-[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 129453768
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 129456635
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
8-[[1-methyl-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]methyl]quinoline
CID 110132088
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone
CID 55507622
1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 124959850
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-pyrimidin-2-yloxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110150824
(3-pyrimidin-2-yloxyphenyl)-[3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110149381
pyridin-3-yl-[(3R)-3-(quinolin-8-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828404

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 125020112) is 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc23)C1.
What is the InChIKey of 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YASVONYABNSKOO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-21(34)33-15-14-32(18-22-6-2-10-26(17-22)35-28-30-12-5-13-31-28)19-23(20-33)16-25-8-3-7-24-9-4-11-29-27(24)25/h2-13,17,23H,14-16,18-20H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 467.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 125020112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).