(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone

C27H24N4O3 — CID 58551193

IUPAC(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccnc2Oc2ccccc2)CC1
InChIInChI=1S/C27H24N4O3/c1-30-24-20-10-5-6-12-23(20)34-27(22(24)18-29-30)13-16-31(17-14-27)26(32)21-11-7-15-28-25(21)33-19-8-3-2-4-9-19/h2-12,15,18H,13-14,16-17H2,1H3
InChIKeySGYUBMFYZUJXPG-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.80
Rot. Bonds3

About (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone

(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone (PubChem CID 58551193) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone
PubChem CID58551193
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccnc2Oc2ccccc2)CC1
InChIInChI=1S/C27H24N4O3/c1-30-24-20-10-5-6-12-23(20)34-27(22(24)18-29-30)13-16-31(17-14-27)26(32)21-11-7-15-28-25(21)33-19-8-3-2-4-9-19/h2-12,15,18H,13-14,16-17H2,1H3
InChIKeySGYUBMFYZUJXPG-UHFFFAOYSA-N
XLogP4.80
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone?
The IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone (CID 58551193) is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone.
What is the SMILES notation for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone?
The canonical SMILES for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccnc2Oc2ccccc2)CC1.
What is the InChIKey of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone?
The InChIKey is SGYUBMFYZUJXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-30-24-20-10-5-6-12-23(20)34-27(22(24)18-29-30)13-16-31(17-14-27)26(32)21-11-7-15-28-25(21)33-19-8-3-2-4-9-19/h2-12,15,18H,13-14,16-17H2,1H3.
What are the key properties of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone?
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone has a molecular weight of 452.51 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone is sourced from PubChem (CID 58551193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).