8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C26H31ClN6O — CID 127046703

About 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 127046703) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 127046703
• Molecular Formula: C26H31ClN6O
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.22
• IUPAC Name: 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: CN(C)CCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
• InChI: InChI=1S/C26H31ClN6O/c1-31(2)13-14-33-18-21(15-30-33)19-3-5-20(6-4-19)22-16-28-17-23(27)24(22)32-11-8-26(9-12-32)7-10-29-25(26)34/h3-6,15-18H,7-14H2,1-2H3,(H,29,34)
• InChIKey: MIELHCGANGLYOP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 127046703) is 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is CN(C)CCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1.

What is the InChIKey of 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is MIELHCGANGLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O/c1-31(2)13-14-33-18-21(15-30-33)19-3-5-20(6-4-19)22-16-28-17-23(27)24(22)32-11-8-26(9-12-32)7-10-29-25(26)34/h3-6,15-18H,7-14H2,1-2H3,(H,29,34).

What are the key properties of 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?

8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 479.03 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-chloro-5-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 127046703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).