(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C26H34N4O2 — CID 97439756

IUPAC(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)c3cnc4ccccc4c3)CC2)[C@]2(CCN(C)C2=O)C1
InChIInChI=1S/C26H34N4O2/c1-19(2)16-29-17-25(26(18-29)10-11-28(3)24(26)32)8-12-30(13-9-25)23(31)21-14-20-6-4-5-7-22(20)27-15-21/h4-7,14-15,19H,8-13,16-18H2,1-3H3/t26-/m1/s1
InChIKeyGXVGHUOLLZELSJ-AREMUKBSSA-N
MW434.58 g/mol
LogP3.28
Rot. Bonds3

About (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97439756) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97439756
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)c3cnc4ccccc4c3)CC2)[C@]2(CCN(C)C2=O)C1
InChIInChI=1S/C26H34N4O2/c1-19(2)16-29-17-25(26(18-29)10-11-28(3)24(26)32)8-12-30(13-9-25)23(31)21-14-20-6-4-5-7-22(20)27-15-21/h4-7,14-15,19H,8-13,16-18H2,1-3H3/t26-/m1/s1
InChIKeyGXVGHUOLLZELSJ-AREMUKBSSA-N
XLogP3.28
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
3-methyl-13-(2-methylpropyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155877552
N-(2-fluorophenyl)-3-methyl-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134079135
3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644458
(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
3-methyl-13-(2-methylpropyl)-9-(2-thiophen-3-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131638352
9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155858007
9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155879510
(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439884
3-ethyl-9-(4-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155842372

Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97439756) is (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CC(C)CN1CC2(CCN(C(=O)c3cnc4ccccc4c3)CC2)[C@]2(CCN(C)C2=O)C1.
What is the InChIKey of (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is GXVGHUOLLZELSJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-19(2)16-29-17-25(26(18-29)10-11-28(3)24(26)32)8-12-30(13-9-25)23(31)21-14-20-6-4-5-7-22(20)27-15-21/h4-7,14-15,19H,8-13,16-18H2,1-3H3/t26-/m1/s1.
What are the key properties of (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 434.58 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97439756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).