(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide

C20H27ClN4O3 — CID 97360282

IUPAC(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
SMILESCCN1C[C@@]2(CC1=O)CN(C(=O)c1ccc(Cl)cc1)CCN(C(=O)N(C)C)C2
InChIInChI=1S/C20H27ClN4O3/c1-4-23-12-20(11-17(23)26)13-24(9-10-25(14-20)19(28)22(2)3)18(27)15-5-7-16(21)8-6-15/h5-8H,4,9-14H2,1-3H3/t20-/m0/s1
InChIKeyPRSBZEHDQCTGND-FQEVSTJZSA-N
MW406.91 g/mol
LogP2.02
Rot. Bonds2

About (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide

(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide (PubChem CID 97360282) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide.

Molecular Properties

Compound Name(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
PubChem CID97360282
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
SMILESCCN1C[C@@]2(CC1=O)CN(C(=O)c1ccc(Cl)cc1)CCN(C(=O)N(C)C)C2
InChIInChI=1S/C20H27ClN4O3/c1-4-23-12-20(11-17(23)26)13-24(9-10-25(14-20)19(28)22(2)3)18(27)15-5-7-16(21)8-6-15/h5-8H,4,9-14H2,1-3H3/t20-/m0/s1
InChIKeyPRSBZEHDQCTGND-FQEVSTJZSA-N
XLogP2.02
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide with MolForge

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Related Compounds

(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97439032
7-benzoyl-N,N,2-trimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 134070067
(5S)-2-ethyl-N,N-dimethyl-7-methylsulfonyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360273
10-acetyl-2-ethyl-7-(1H-pyrrole-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131696238
2-ethyl-N,N-dimethyl-3-oxo-10-(thiophen-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131654839
(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97439069
10-acetyl-2-ethyl-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131660635
2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 134076922
(5S)-7-(3-chlorobenzoyl)-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97438915
2-ethyl-N,N-dimethyl-3-oxo-10-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833183
(5S)-10-acetyl-2-ethyl-7-(thiophene-2-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360190
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955

Frequently Asked Questions

What is the IUPAC name of (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The IUPAC name of (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide (CID 97360282) is (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide.
What is the SMILES notation for (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The canonical SMILES for (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide is CCN1C[C@@]2(CC1=O)CN(C(=O)c1ccc(Cl)cc1)CCN(C(=O)N(C)C)C2.
What is the InChIKey of (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The InChIKey is PRSBZEHDQCTGND-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-4-23-12-20(11-17(23)26)13-24(9-10-25(14-20)19(28)22(2)3)18(27)15-5-7-16(21)8-6-15/h5-8H,4,9-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide has a molecular weight of 406.91 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide is sourced from PubChem (CID 97360282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).