1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C27H31N3O6 — CID 90121897

IUPAC1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C27H31N3O6/c1-33-21-14-22(27(32)29-11-7-10-20(29)15-28)30(16-21)26(31)19-12-23(34-2)25(24(13-19)35-3)36-17-18-8-5-4-6-9-18/h4-6,8-9,12-13,20-22H,7,10-11,14,16-17H2,1-3H3/t20?,21-,22+/m1/s1
InChIKeyCDCQFMSWVXKTEI-PDQYLBCOSA-N
MW493.56 g/mol
LogP3.03
Rot. Bonds8

About 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 90121897) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID90121897
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc(C(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C27H31N3O6/c1-33-21-14-22(27(32)29-11-7-10-20(29)15-28)30(16-21)26(31)19-12-23(34-2)25(24(13-19)35-3)36-17-18-8-5-4-6-9-18/h4-6,8-9,12-13,20-22H,7,10-11,14,16-17H2,1-3H3/t20?,21-,22+/m1/s1
InChIKeyCDCQFMSWVXKTEI-PDQYLBCOSA-N
XLogP3.03
TPSA101.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 90121897) is 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is COc1cc(C(=O)N2C[C@H](OC)C[C@H]2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is CDCQFMSWVXKTEI-PDQYLBCOSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-33-21-14-22(27(32)29-11-7-10-20(29)15-28)30(16-21)26(31)19-12-23(34-2)25(24(13-19)35-3)36-17-18-8-5-4-6-9-18/h4-6,8-9,12-13,20-22H,7,10-11,14,16-17H2,1-3H3/t20?,21-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 493.56 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90121897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).