2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C31H37N5O3 — CID 175881434

IUPAC2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(c4ccccc4C(=O)C4CCN(C)CC4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C31H37N5O3/c1-34-14-9-22(10-15-34)29(37)26-5-3-4-6-27(26)35-16-11-31(12-17-35)13-18-36(30(31)38)24-7-8-25(28(19-24)39-2)23-20-32-33-21-23/h3-8,19-22H,9-18H2,1-2H3,(H,32,33)
InChIKeyMYTRKNGVUUOMDQ-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.63
Rot. Bonds6

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 175881434) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID175881434
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(c4ccccc4C(=O)C4CCN(C)CC4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C31H37N5O3/c1-34-14-9-22(10-15-34)29(37)26-5-3-4-6-27(26)35-16-11-31(12-17-35)13-18-36(30(31)38)24-7-8-25(28(19-24)39-2)23-20-32-33-21-23/h3-8,19-22H,9-18H2,1-2H3,(H,32,33)
InChIKeyMYTRKNGVUUOMDQ-UHFFFAOYSA-N
XLogP4.63
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 175881434) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(c4ccccc4C(=O)C4CCN(C)CC4)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is MYTRKNGVUUOMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-34-14-9-22(10-15-34)29(37)26-5-3-4-6-27(26)35-16-11-31(12-17-35)13-18-36(30(31)38)24-7-8-25(28(19-24)39-2)23-20-32-33-21-23/h3-8,19-22H,9-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 527.67 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[2-(1-methylpiperidine-4-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 175881434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).