5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile

C28H35N5O3 — CID 66783254

IUPAC5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cncc(C#N)c2)C(=O)CO3)cc1
InChIInChI=1S/C28H35N5O3/c1-22-4-2-11-31(22)12-3-15-35-26-7-5-24(6-8-26)32-13-9-28(10-14-32)21-33(27(34)20-36-28)25-16-23(17-29)18-30-19-25/h5-8,16,18-19,22H,2-4,9-15,20-21H2,1H3/t22-/m0/s1
InChIKeyLYWALYPOBCUZTA-QFIPXVFZSA-N
MW489.62 g/mol
LogP3.61
Rot. Bonds7

About 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile

5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile (PubChem CID 66783254) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile
PubChem CID66783254
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cncc(C#N)c2)C(=O)CO3)cc1
InChIInChI=1S/C28H35N5O3/c1-22-4-2-11-31(22)12-3-15-35-26-7-5-24(6-8-26)32-13-9-28(10-14-32)21-33(27(34)20-36-28)25-16-23(17-29)18-30-19-25/h5-8,16,18-19,22H,2-4,9-15,20-21H2,1H3/t22-/m0/s1
InChIKeyLYWALYPOBCUZTA-QFIPXVFZSA-N
XLogP3.61
TPSA81.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylpyrazol-4-yl)-9-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980404
8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66783441
8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-(4-methylsulfonylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 15980653
4-(3,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980160
5-(3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)pyridine-3-carbonitrile
CID 66783531
4-(2-fluoro-4-pyridinyl)-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66783828
4-[6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4-dihydroquinolin-1-yl]benzonitrile
CID 46866127
4-(2,4-difluorophenyl)-9-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 15980161
4-ethyl-9-[4-(3-piperidin-1-ylpropoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 66784198
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557

Frequently Asked Questions

What is the IUPAC name of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile (CID 66783254) is 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile is C[C@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cncc(C#N)c2)C(=O)CO3)cc1.
What is the InChIKey of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
The InChIKey is LYWALYPOBCUZTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-22-4-2-11-31(22)12-3-15-35-26-7-5-24(6-8-26)32-13-9-28(10-14-32)21-33(27(34)20-36-28)25-16-23(17-29)18-30-19-25/h5-8,16,18-19,22H,2-4,9-15,20-21H2,1H3/t22-/m0/s1.
What are the key properties of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile has a molecular weight of 489.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66783254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).