methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate

C22H29N3O3 — CID 158095496

IUPACmethyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate
SMILESCOC(=O)[C@@H](CC#N)N1CCC(CCc2ccccc2)N2C[C@H](C)C[C@H]2C1=O
InChIInChI=1S/C22H29N3O3/c1-16-14-20-21(26)24(19(10-12-23)22(27)28-2)13-11-18(25(20)15-16)9-8-17-6-4-3-5-7-17/h3-7,16,18-20H,8-11,13-15H2,1-2H3/t16-,18?,19-,20+/m1/s1
InChIKeyXZGLZRZZCSJAAL-VOBGVNJCSA-N
MW383.49 g/mol
LogP2.39
Rot. Bonds6

About methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate

methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate (PubChem CID 158095496) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate
PubChem CID158095496
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate
SMILESCOC(=O)[C@@H](CC#N)N1CCC(CCc2ccccc2)N2C[C@H](C)C[C@H]2C1=O
InChIInChI=1S/C22H29N3O3/c1-16-14-20-21(26)24(19(10-12-23)22(27)28-2)13-11-18(25(20)15-16)9-8-17-6-4-3-5-7-17/h3-7,16,18-20H,8-11,13-15H2,1-2H3/t16-,18?,19-,20+/m1/s1
InChIKeyXZGLZRZZCSJAAL-VOBGVNJCSA-N
XLogP2.39
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate?
The IUPAC name of methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate (CID 158095496) is methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate.
What is the SMILES notation for methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate?
The canonical SMILES for methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate is COC(=O)[C@@H](CC#N)N1CCC(CCc2ccccc2)N2C[C@H](C)C[C@H]2C1=O.
What is the InChIKey of methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate?
The InChIKey is XZGLZRZZCSJAAL-VOBGVNJCSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16-14-20-21(26)24(19(10-12-23)22(27)28-2)13-11-18(25(20)15-16)9-8-17-6-4-3-5-7-17/h3-7,16,18-20H,8-11,13-15H2,1-2H3/t16-,18?,19-,20+/m1/s1.
What are the key properties of methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate?
methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate has a molecular weight of 383.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(8R,9aS)-8-methyl-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoate is sourced from PubChem (CID 158095496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).