(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

C22H36N4O4 — CID 97360649

IUPAC(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)C2CCOCC2)CC3)C1=O
InChIInChI=1S/C22H36N4O4/c1-4-24-12-9-22(19(24)28)16-26(20(29)23(2)3)15-21(22)7-10-25(11-8-21)18(27)17-5-13-30-14-6-17/h17H,4-16H2,1-3H3/t22-/m0/s1
InChIKeyQDSMBARAEKEMDA-QFIPXVFZSA-N
MW420.55 g/mol
LogP1.26
Rot. Bonds2

About (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide

(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (PubChem CID 97360649) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.

Molecular Properties

Compound Name(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
PubChem CID97360649
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)C2CCOCC2)CC3)C1=O
InChIInChI=1S/C22H36N4O4/c1-4-24-12-9-22(19(24)28)16-26(20(29)23(2)3)15-21(22)7-10-25(11-8-21)18(27)17-5-13-30-14-6-17/h17H,4-16H2,1-3H3/t22-/m0/s1
InChIKeyQDSMBARAEKEMDA-QFIPXVFZSA-N
XLogP1.26
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N,N-dimethyl-9-(oxan-4-ylmethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639509
3-ethyl-13-N,13-N-dimethyl-4-oxo-9-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 131654262
(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
(5R)-3-ethyl-9-(furan-2-carbonyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360616
(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 97440007
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97439992
3-ethyl-N,N-dimethyl-4-oxo-9-(3-phenylpropanoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131647382
3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639413
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155837639
13-acetyl-3-ethyl-9-(furan-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131656140
(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360196

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The IUPAC name of (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (CID 97360649) is (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.
What is the SMILES notation for (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The canonical SMILES for (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)C2CCOCC2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The InChIKey is QDSMBARAEKEMDA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-4-24-12-9-22(19(24)28)16-26(20(29)23(2)3)15-21(22)7-10-25(11-8-21)18(27)17-5-13-30-14-6-17/h17H,4-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is sourced from PubChem (CID 97360649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).