1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one

C33H34N4O3 — CID 135122971

IUPAC1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCNCC4)c32)cc1
InChIInChI=1S/C33H34N4O3/c1-39-26-10-8-23(9-11-26)22-36-31-28(33(32(36)38)15-5-16-33)20-24(21-30(31)40-27-12-17-34-18-13-27)29-14-19-35-37(29)25-6-3-2-4-7-25/h2-4,6-11,14,19-21,27,34H,5,12-13,15-18,22H2,1H3
InChIKeyIWJJEHSGUMEMHD-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.65
Rot. Bonds7

About 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one

1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135122971) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID135122971
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCNCC4)c32)cc1
InChIInChI=1S/C33H34N4O3/c1-39-26-10-8-23(9-11-26)22-36-31-28(33(32(36)38)15-5-16-33)20-24(21-30(31)40-27-12-17-34-18-13-27)29-14-19-35-37(29)25-6-3-2-4-7-25/h2-4,6-11,14,19-21,27,34H,5,12-13,15-18,22H2,1H3
InChIKeyIWJJEHSGUMEMHD-UHFFFAOYSA-N
XLogP5.65
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one (CID 135122971) is 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCNCC4)c32)cc1.
What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is IWJJEHSGUMEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-39-26-10-8-23(9-11-26)22-36-31-28(33(32(36)38)15-5-16-33)20-24(21-30(31)40-27-12-17-34-18-13-27)29-14-19-35-37(29)25-6-3-2-4-7-25/h2-4,6-11,14,19-21,27,34H,5,12-13,15-18,22H2,1H3.
What are the key properties of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one?
1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 534.66 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135122971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).