(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H26N4O3 — CID 24853442

IUPAC(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C22H26N4O3/c23-12-19-2-1-7-25(19)20(27)13-24-22-10-15-8-17(22)11-21(9-15,14-22)16-3-5-18(6-4-16)26(28)29/h3-6,15,17,19,24H,1-2,7-11,13-14H2/t15?,17?,19-,21?,22?/m0/s1
InChIKeyYCIVZIZGYIKFTP-RZCQSOCGSA-N
MW394.48 g/mol
LogP2.90
Rot. Bonds5

About (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24853442) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID24853442
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C22H26N4O3/c23-12-19-2-1-7-25(19)20(27)13-24-22-10-15-8-17(22)11-21(9-15,14-22)16-3-5-18(6-4-16)26(28)29/h3-6,15,17,19,24H,1-2,7-11,13-14H2/t15?,17?,19-,21?,22?/m0/s1
InChIKeyYCIVZIZGYIKFTP-RZCQSOCGSA-N
XLogP2.90
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 24853442) is (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is YCIVZIZGYIKFTP-RZCQSOCGSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-12-19-2-1-7-25(19)20(27)13-24-22-10-15-8-17(22)11-21(9-15,14-22)16-3-5-18(6-4-16)26(28)29/h3-6,15,17,19,24H,1-2,7-11,13-14H2/t15?,17?,19-,21?,22?/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 394.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24853442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).