[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid

C24H28F3N3O5 — CID 155855833

IUPAC[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2ncccc2c1)N1CCOC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C22H27N3O3.C2HF3O2/c26-21(19-5-6-20-18(12-19)2-1-7-23-20)25-9-11-28-22(15-25)14-24(8-10-27-16-22)13-17-3-4-17;3-2(4,5)1(6)7/h1-2,5-7,12,17H,3-4,8-11,13-16H2;(H,6,7)
InChIKeyHXUQDVZYZJHCHF-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.82
Rot. Bonds3

About [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155855833) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155855833
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Name[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2ncccc2c1)N1CCOC2(COCCN(CC3CC3)C2)C1
InChIInChI=1S/C22H27N3O3.C2HF3O2/c26-21(19-5-6-20-18(12-19)2-1-7-23-20)25-9-11-28-22(15-25)14-24(8-10-27-16-22)13-17-3-4-17;3-2(4,5)1(6)7/h1-2,5-7,12,17H,3-4,8-11,13-16H2;(H,6,7)
InChIKeyHXUQDVZYZJHCHF-UHFFFAOYSA-N
XLogP2.82
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744600
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 134072870
furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745048
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 155840880
1-[(6R)-4-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373186
8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854448
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
(2S)-2-methyl-4-(quinoline-6-carbonyl)morpholine-2-carboxamide
CID 125009721
pyridin-4-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 134070473
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188

Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid (CID 155855833) is [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2ncccc2c1)N1CCOC2(COCCN(CC3CC3)C2)C1.
What is the InChIKey of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HXUQDVZYZJHCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.C2HF3O2/c26-21(19-5-6-20-18(12-19)2-1-7-23-20)25-9-11-28-22(15-25)14-24(8-10-27-16-22)13-17-3-4-17;3-2(4,5)1(6)7/h1-2,5-7,12,17H,3-4,8-11,13-16H2;(H,6,7).
What are the key properties of [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).