1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C26H33N5O2 — CID 155111678

IUPAC1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOC1=CC(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(C)CC3)C(C)C=C1
InChIInChI=1S/C26H33N5O2/c1-19-4-9-24(33-3)14-21(19)17-31-25(32)30(18-26(31)10-12-29(2)13-11-26)23-7-5-20(6-8-23)22-15-27-28-16-22/h4-9,14-16,19,21H,10-13,17-18H2,1-3H3,(H,27,28)
InChIKeyZGVODFOUMMYXAP-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.14
Rot. Bonds5

About 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155111678) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155111678
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOC1=CC(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(C)CC3)C(C)C=C1
InChIInChI=1S/C26H33N5O2/c1-19-4-9-24(33-3)14-21(19)17-31-25(32)30(18-26(31)10-12-29(2)13-11-26)23-7-5-20(6-8-23)22-15-27-28-16-22/h4-9,14-16,19,21H,10-13,17-18H2,1-3H3,(H,27,28)
InChIKeyZGVODFOUMMYXAP-UHFFFAOYSA-N
XLogP4.14
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 155111678) is 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is COC1=CC(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(C)CC3)C(C)C=C1.
What is the InChIKey of 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is ZGVODFOUMMYXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-4-9-24(33-3)14-21(19)17-31-25(32)30(18-26(31)10-12-29(2)13-11-26)23-7-5-20(6-8-23)22-15-27-28-16-22/h4-9,14-16,19,21H,10-13,17-18H2,1-3H3,(H,27,28).
What are the key properties of 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 447.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155111678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).