(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide

C26H29N5O3 — CID 25433301

IUPAC(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O
InChIInChI=1S/C26H29N5O3/c1-2-34-22-9-6-5-8-21(22)31-17-19(16-24(31)32)26(33)27-20-13-11-18(12-14-20)25-29-28-23-10-4-3-7-15-30(23)25/h5-6,8-9,11-14,19H,2-4,7,10,15-17H2,1H3,(H,27,33)/t19-/m1/s1
InChIKeyQILCWUDJRMNUHL-LJQANCHMSA-N
MW459.55 g/mol
LogP4.06
Rot. Bonds6

About (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide

(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 25433301) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID25433301
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O
InChIInChI=1S/C26H29N5O3/c1-2-34-22-9-6-5-8-21(22)31-17-19(16-24(31)32)26(33)27-20-13-11-18(12-14-20)25-29-28-23-10-4-3-7-15-30(23)25/h5-6,8-9,11-14,19H,2-4,7,10,15-17H2,1H3,(H,27,33)/t19-/m1/s1
InChIKeyQILCWUDJRMNUHL-LJQANCHMSA-N
XLogP4.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

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CID 112833300
1-(2-ethoxyphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
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1-(2-ethoxyphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113188193
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CID 78594673
1-(2-ethoxyphenyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-5-oxopyrrolidine-3-carboxamide
CID 55635306
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CID 32838691
1-(2-ethoxyphenyl)-N-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18886193
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CID 112832867
(3R)-N-(3-chloro-2-methylphenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
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N-(3-chlorophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18886180
(3S)-1-(2-ethoxyphenyl)-N',N'-dimethyl-5-oxopyrrolidine-3-carbohydrazide
CID 9164078
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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide (CID 25433301) is (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide is CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O.
What is the InChIKey of (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is QILCWUDJRMNUHL-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-2-34-22-9-6-5-8-21(22)31-17-19(16-24(31)32)26(33)27-20-13-11-18(12-14-20)25-29-28-23-10-4-3-7-15-30(23)25/h5-6,8-9,11-14,19H,2-4,7,10,15-17H2,1H3,(H,27,33)/t19-/m1/s1.
What are the key properties of (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide?
(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25433301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).