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

C21H31N3O2S — CID 97439736

IUPAC(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)c3cccs3)CC2)[C@]2(CCN(C)C2=O)C1
InChIInChI=1S/C21H31N3O2S/c1-16(2)13-23-14-20(21(15-23)8-9-22(3)19(21)26)6-10-24(11-7-20)18(25)17-5-4-12-27-17/h4-5,12,16H,6-11,13-15H2,1-3H3/t21-/m1/s1
InChIKeyWEORRYXFIUWWNS-OAQYLSRUSA-N
MW389.57 g/mol
LogP2.79
Rot. Bonds3

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

(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97439736) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97439736
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)c3cccs3)CC2)[C@]2(CCN(C)C2=O)C1
InChIInChI=1S/C21H31N3O2S/c1-16(2)13-23-14-20(21(15-23)8-9-22(3)19(21)26)6-10-24(11-7-20)18(25)17-5-4-12-27-17/h4-5,12,16H,6-11,13-15H2,1-3H3/t21-/m1/s1
InChIKeyWEORRYXFIUWWNS-OAQYLSRUSA-N
XLogP2.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.79
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-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
N-(2-fluorophenyl)-3-methyl-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134079135
9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155879510
(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644458
3-ethyl-9-(2-methylfuran-3-carbonyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079163
13-(2-methoxyethyl)-3-methyl-9-(3-methylthiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155836000
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
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-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97439736) is (5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-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-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CC(C)CN1CC2(CCN(C(=O)c3cccs3)CC2)[C@]2(CCN(C)C2=O)C1.
What is the InChIKey of (5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is WEORRYXFIUWWNS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-16(2)13-23-14-20(21(15-23)8-9-22(3)19(21)26)6-10-24(11-7-20)18(25)17-5-4-12-27-17/h4-5,12,16H,6-11,13-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 389.57 g/mol, XLogP of 2.79, 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-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97439736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).