1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one

C28H31N7O2 — CID 170627993

IUPAC1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCCC2=O)c1
InChIInChI=1S/C28H31N7O2/c1-20-11-15-33(25-19-24(31-32-28(25)29)23-7-2-3-8-26(23)36)16-17-35(20)22-10-12-30-21(18-22)6-4-13-34-14-5-9-27(34)37/h2-3,7-8,10,12,18-20,36H,5,9,11,13-17H2,1H3,(H2,29,32)/t20-/m1/s1
InChIKeyLFRKOQNMLFSAML-HXUWFJFHSA-N
MW497.60 g/mol
LogP2.91
Rot. Bonds4

About 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one

1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one (PubChem CID 170627993) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one
PubChem CID170627993
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCCC2=O)c1
InChIInChI=1S/C28H31N7O2/c1-20-11-15-33(25-19-24(31-32-28(25)29)23-7-2-3-8-26(23)36)16-17-35(20)22-10-12-30-21(18-22)6-4-13-34-14-5-9-27(34)37/h2-3,7-8,10,12,18-20,36H,5,9,11,13-17H2,1H3,(H2,29,32)/t20-/m1/s1
InChIKeyLFRKOQNMLFSAML-HXUWFJFHSA-N
XLogP2.91
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one (CID 170627993) is 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCCC2=O)c1.
What is the InChIKey of 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one?
The InChIKey is LFRKOQNMLFSAML-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-20-11-15-33(25-19-24(31-32-28(25)29)23-7-2-3-8-26(23)36)16-17-35(20)22-10-12-30-21(18-22)6-4-13-34-14-5-9-27(34)37/h2-3,7-8,10,12,18-20,36H,5,9,11,13-17H2,1H3,(H2,29,32)/t20-/m1/s1.
What are the key properties of 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one?
1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one has a molecular weight of 497.60 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 170627993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).