2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C31H35N7O3 — CID 58253593

IUPAC2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESCCC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C1=NCN=N1
InChIInChI=1S/C31H35N7O3/c1-3-27(39)22-8-10-25-20(15-22)6-7-21-16-23(29(41)33-2)9-11-26(21)31(25,30-35-19-36-37-30)12-13-34-18-28(40)38-14-4-5-24(38)17-32/h8-11,15-16,24,34H,3-7,12-14,18-19H2,1-2H3,(H,33,41)/t24-,31?/m0/s1
InChIKeyWLUVUWDNPPKZER-ACXKHFGCSA-N
MW553.67 g/mol
LogP3.34
Rot. Bonds9

About 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 58253593) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID58253593
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESCCC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C1=NCN=N1
InChIInChI=1S/C31H35N7O3/c1-3-27(39)22-8-10-25-20(15-22)6-7-21-16-23(29(41)33-2)9-11-26(21)31(25,30-35-19-36-37-30)12-13-34-18-28(40)38-14-4-5-24(38)17-32/h8-11,15-16,24,34H,3-7,12-14,18-19H2,1-2H3,(H,33,41)/t24-,31?/m0/s1
InChIKeyWLUVUWDNPPKZER-ACXKHFGCSA-N
XLogP3.34
TPSA139.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 58253593) is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is CCC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C1=NCN=N1.
What is the InChIKey of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is WLUVUWDNPPKZER-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-3-27(39)22-8-10-25-20(15-22)6-7-21-16-23(29(41)33-2)9-11-26(21)31(25,30-35-19-36-37-30)12-13-34-18-28(40)38-14-4-5-24(38)17-32/h8-11,15-16,24,34H,3-7,12-14,18-19H2,1-2H3,(H,33,41)/t24-,31?/m0/s1.
What are the key properties of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-N-methyl-13-propanoyl-2-(3H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 58253593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).