3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

C25H31ClN4 — CID 18519993

IUPAC3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCC(C)NC(C)(CN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2)c1ccccc1
InChIInChI=1S/C25H31ClN4/c1-18(2)29-24(3,19-7-5-4-6-8-19)17-30-22-9-10-23(30)13-25(12-22,16-27)20-11-21(26)15-28-14-20/h4-8,11,14-15,18,22-23,29H,9-10,12-13,17H2,1-3H3
InChIKeySQEBIQNMDWYQBT-UHFFFAOYSA-N
MW423.00 g/mol
LogP5.04
Rot. Bonds6

About 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18519993) has the molecular formula C25H31ClN4 and a molecular weight of 423.00 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18519993
Molecular FormulaC25H31ClN4
Molecular Weight423.00 g/mol
Exact Mass422.22
IUPAC Name3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCC(C)NC(C)(CN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2)c1ccccc1
InChIInChI=1S/C25H31ClN4/c1-18(2)29-24(3,19-7-5-4-6-8-19)17-30-22-9-10-23(30)13-25(12-22,16-27)20-11-21(26)15-28-14-20/h4-8,11,14-15,18,22-23,29H,9-10,12-13,17H2,1-3H3
InChIKeySQEBIQNMDWYQBT-UHFFFAOYSA-N
XLogP5.04
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18519993) is 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is CC(C)NC(C)(CN1C2CCC1CC(C#N)(c1cncc(Cl)c1)C2)c1ccccc1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is SQEBIQNMDWYQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4/c1-18(2)29-24(3,19-7-5-4-6-8-19)17-30-22-9-10-23(30)13-25(12-22,16-27)20-11-21(26)15-28-14-20/h4-8,11,14-15,18,22-23,29H,9-10,12-13,17H2,1-3H3.
What are the key properties of 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 423.00 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18519993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).