(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C26H39N3O2 — CID 97439870

IUPAC(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCN(CC)C2=O)cc1
InChIInChI=1S/C26H39N3O2/c1-5-21-7-9-22(10-8-21)23(30)29-14-11-25(12-15-29)18-27(17-20(3)4)19-26(25)13-16-28(6-2)24(26)31/h7-10,20H,5-6,11-19H2,1-4H3/t26-/m1/s1
InChIKeyNAZDFGZSGJKCLQ-AREMUKBSSA-N
MW425.62 g/mol
LogP3.68
Rot. Bonds5

About (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97439870) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97439870
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCN(CC)C2=O)cc1
InChIInChI=1S/C26H39N3O2/c1-5-21-7-9-22(10-8-21)23(30)29-14-11-25(12-15-29)18-27(17-20(3)4)19-26(25)13-16-28(6-2)24(26)31/h7-10,20H,5-6,11-19H2,1-4H3/t26-/m1/s1
InChIKeyNAZDFGZSGJKCLQ-AREMUKBSSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
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
9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131652936
(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439884
(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439896
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131649897
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098

Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97439870) is (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCN(CC)C2=O)cc1.
What is the InChIKey of (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is NAZDFGZSGJKCLQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-5-21-7-9-22(10-8-21)23(30)29-14-11-25(12-15-29)18-27(17-20(3)4)19-26(25)13-16-28(6-2)24(26)31/h7-10,20H,5-6,11-19H2,1-4H3/t26-/m1/s1.
What are the key properties of (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 425.62 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97439870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).