1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one

C27H35F3N6O3 — CID 155922077

IUPAC1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CCC(F)(F)F)CC3)c1
InChIInChI=1S/C27H35F3N6O3/c1-38-21-5-3-4-19(14-21)17-36-25(37)35(18-26(36)8-11-34(12-9-26)13-10-27(28,29)30)23-7-6-22(24(33-23)39-2)20-15-31-32-16-20/h3-7,14,20,31-32H,8-13,15-18H2,1-2H3
InChIKeyKVDNSTYBDIQAIO-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.52
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922077) has the molecular formula C27H35F3N6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922077
Molecular FormulaC27H35F3N6O3
Molecular Weight548.61 g/mol
Exact Mass548.27
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CCC(F)(F)F)CC3)c1
InChIInChI=1S/C27H35F3N6O3/c1-38-21-5-3-4-19(14-21)17-36-25(37)35(18-26(36)8-11-34(12-9-26)13-10-27(28,29)30)23-7-6-22(24(33-23)39-2)20-15-31-32-16-20/h3-7,14,20,31-32H,8-13,15-18H2,1-2H3
InChIKeyKVDNSTYBDIQAIO-UHFFFAOYSA-N
XLogP3.52
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922077) is 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CCC(F)(F)F)CC3)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is KVDNSTYBDIQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O3/c1-38-21-5-3-4-19(14-21)17-36-25(37)35(18-26(36)8-11-34(12-9-26)13-10-27(28,29)30)23-7-6-22(24(33-23)39-2)20-15-31-32-16-20/h3-7,14,20,31-32H,8-13,15-18H2,1-2H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?
1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 548.61 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).