2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane

C27H33N5O2 — CID 166490600

IUPAC2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESCc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIInChI=1S/C27H33N5O2/c1-20-25(26(30-29-20)22-6-10-28-24(18-22)31-12-16-34-17-13-31)21-2-4-23(5-3-21)32-11-7-27(19-32)8-14-33-15-9-27/h2-6,10,18H,7-9,11-17,19H2,1H3,(H,29,30)
InChIKeyDJWGKYTXNGNPLC-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.29
Rot. Bonds4

About 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane

2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 166490600) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID166490600
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESCc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIInChI=1S/C27H33N5O2/c1-20-25(26(30-29-20)22-6-10-28-24(18-22)31-12-16-34-17-13-31)21-2-4-23(5-3-21)32-11-7-27(19-32)8-14-33-15-9-27/h2-6,10,18H,7-9,11-17,19H2,1H3,(H,29,30)
InChIKeyDJWGKYTXNGNPLC-UHFFFAOYSA-N
XLogP4.29
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane (CID 166490600) is 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane is Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1.
What is the InChIKey of 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is DJWGKYTXNGNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-25(26(30-29-20)22-6-10-28-24(18-22)31-12-16-34-17-13-31)21-2-4-23(5-3-21)32-11-7-27(19-32)8-14-33-15-9-27/h2-6,10,18H,7-9,11-17,19H2,1H3,(H,29,30).
What are the key properties of 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane?
2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 459.59 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 166490600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).