(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C24H30N6O4 — CID 26147464

IUPAC(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESC=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)CC1=O
InChIInChI=1S/C24H30N6O4/c1-3-7-28-13-20(8-22(28)31)24(33)30-15-21(34-17-18-5-4-6-25-9-18)14-29(23(32)16-30)12-19-10-26-27(2)11-19/h3-6,9-11,20-21H,1,7-8,12-17H2,2H3/t20-,21-/m1/s1
InChIKeyDEVNBKVFACOMPE-NHCUHLMSSA-N
MW466.54 g/mol
LogP0.61
Rot. Bonds8

About (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26147464) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26147464
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESC=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)CC1=O
InChIInChI=1S/C24H30N6O4/c1-3-7-28-13-20(8-22(28)31)24(33)30-15-21(34-17-18-5-4-6-25-9-18)14-29(23(32)16-30)12-19-10-26-27(2)11-19/h3-6,9-11,20-21H,1,7-8,12-17H2,2H3/t20-,21-/m1/s1
InChIKeyDEVNBKVFACOMPE-NHCUHLMSSA-N
XLogP0.61
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 26133940
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 26145137
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 98291711
4-(4-phenylmethoxypiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 131915998
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72933231
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26145780
1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159186
4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 131952282
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26147464) is (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)CC1=O.
What is the InChIKey of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is DEVNBKVFACOMPE-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-3-7-28-13-20(8-22(28)31)24(33)30-15-21(34-17-18-5-4-6-25-9-18)14-29(23(32)16-30)12-19-10-26-27(2)11-19/h3-6,9-11,20-21H,1,7-8,12-17H2,2H3/t20-,21-/m1/s1.
What are the key properties of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 466.54 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26147464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).