9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O6 — CID 155838750

IUPAC9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CCOC3)CC2)N1Cc1cccnc1
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c24-19-4-7-20(23(19)15-17-3-1-9-21-13-17)6-2-10-22(11-8-20)14-18-5-12-25-16-18;2*3-2(4,5)1(6)7/h1,3,9,13,18H,2,4-8,10-12,14-16H2;2*(H,6,7)
InChIKeyYDKYPKQLIYVTNW-UHFFFAOYSA-N
MW571.52 g/mol
LogP3.73
Rot. Bonds4

About 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838750) has the molecular formula C24H31F6N3O6 and a molecular weight of 571.52 g/mol. Its IUPAC name is 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838750
Molecular FormulaC24H31F6N3O6
Molecular Weight571.52 g/mol
Exact Mass571.21
IUPAC Name9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CCOC3)CC2)N1Cc1cccnc1
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c24-19-4-7-20(23(19)15-17-3-1-9-21-13-17)6-2-10-22(11-8-20)14-18-5-12-25-16-18;2*3-2(4,5)1(6)7/h1,3,9,13,18H,2,4-8,10-12,14-16H2;2*(H,6,7)
InChIKeyYDKYPKQLIYVTNW-UHFFFAOYSA-N
XLogP3.73
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742380
9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882
1-benzyl-9-(cyclopropylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681152
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
1-[(3-fluorophenyl)methyl]-9-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131663162
(5S)-9-[(2S)-oxolane-2-carbonyl]-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97473214

Frequently Asked Questions

What is the IUPAC name of 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155838750) is 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CCOC3)CC2)N1Cc1cccnc1.
What is the InChIKey of 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YDKYPKQLIYVTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2C2HF3O2/c24-19-4-7-20(23(19)15-17-3-1-9-21-13-17)6-2-10-22(11-8-20)14-18-5-12-25-16-18;2*3-2(4,5)1(6)7/h1,3,9,13,18H,2,4-8,10-12,14-16H2;2*(H,6,7).
What are the key properties of 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).