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

C22H31N5O3 — CID 97360621

IUPAC(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccncc2)CC3)C1=O
InChIInChI=1S/C22H31N5O3/c1-4-25-14-9-22(19(25)29)16-27(20(30)24(2)3)15-21(22)7-12-26(13-8-21)18(28)17-5-10-23-11-6-17/h5-6,10-11H,4,7-9,12-16H2,1-3H3/t22-/m0/s1
InChIKeyXJZYQWIINUMKQQ-QFIPXVFZSA-N
MW413.52 g/mol
LogP1.54
Rot. Bonds2

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

(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide (PubChem CID 97360621) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.

Molecular Properties

Compound Name(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
PubChem CID97360621
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
SMILESCCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccncc2)CC3)C1=O
InChIInChI=1S/C22H31N5O3/c1-4-25-14-9-22(19(25)29)16-27(20(30)24(2)3)15-21(22)7-12-26(13-8-21)18(28)17-5-10-23-11-6-17/h5-6,10-11H,4,7-9,12-16H2,1-3H3/t22-/m0/s1
InChIKeyXJZYQWIINUMKQQ-QFIPXVFZSA-N
XLogP1.54
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
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-(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
N,N,3-trimethyl-4-oxo-9-(4-propylbenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 134079159
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-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360649
(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
3-ethyl-N,N-dimethyl-9-(oxan-4-ylmethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639509
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 (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The IUPAC name of (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) is (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide.
What is the SMILES notation for (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The canonical SMILES for (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccncc2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
The InChIKey is XJZYQWIINUMKQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-25-14-9-22(19(25)29)16-27(20(30)24(2)3)15-21(22)7-12-26(13-8-21)18(28)17-5-10-23-11-6-17/h5-6,10-11H,4,7-9,12-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide?
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.54, 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-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide is sourced from PubChem (CID 97360621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).