[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C28H33N3O4 — CID 58551009

IUPAC[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OCCC(C)C
InChIInChI=1S/C28H33N3O4/c1-19(2)11-16-34-24-10-9-20(17-25(24)33-4)27(32)31-14-12-28(13-15-31)22-18-29-30(3)26(22)21-7-5-6-8-23(21)35-28/h5-10,17-19H,11-16H2,1-4H3
InChIKeyCBZUWWABJDYBGD-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.04
Rot. Bonds6

About [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551009) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551009
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OCCC(C)C
InChIInChI=1S/C28H33N3O4/c1-19(2)11-16-34-24-10-9-20(17-25(24)33-4)27(32)31-14-12-28(13-15-31)22-18-29-30(3)26(22)21-7-5-6-8-23(21)35-28/h5-10,17-19H,11-16H2,1-4H3
InChIKeyCBZUWWABJDYBGD-UHFFFAOYSA-N
XLogP5.04
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxy-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670653
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551201
(3-fluoro-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550915
5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-propan-2-yloxybenzonitrile
CID 58551266
[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 163763263
(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
(2,4-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551037
(4-fluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551550
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700
(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551530
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551009) is [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1OCCC(C)C.
What is the InChIKey of [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is CBZUWWABJDYBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19(2)11-16-34-24-10-9-20(17-25(24)33-4)27(32)31-14-12-28(13-15-31)22-18-29-30(3)26(22)21-7-5-6-8-23(21)35-28/h5-10,17-19H,11-16H2,1-4H3.
What are the key properties of [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 475.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3-methylbutoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).