[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate

C31H35N3O7 — CID 175608481

IUPAC[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@](C)(C(=O)Oc3cccc(C(=O)N(C)c4ccc(O)cc4)n3)C2)cc1OC(C)C
InChIInChI=1S/C31H35N3O7/c1-19(2)40-27-16-21(10-15-26(27)39-6)22-17-31(4,34(18-22)20(3)35)30(38)41-28-9-7-8-25(32-28)29(37)33(5)23-11-13-24(36)14-12-23/h7-16,19,22,36H,17-18H2,1-6H3/t22-,31-/m1/s1
InChIKeyIZQNPFNLIOHTKF-JPZYQRIQSA-N
MW561.64 g/mol
LogP4.56
Rot. Bonds8

About [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate

[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 175608481) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID175608481
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate
SMILESCOc1ccc([C@H]2CN(C(C)=O)[C@@](C)(C(=O)Oc3cccc(C(=O)N(C)c4ccc(O)cc4)n3)C2)cc1OC(C)C
InChIInChI=1S/C31H35N3O7/c1-19(2)40-27-16-21(10-15-26(27)39-6)22-17-31(4,34(18-22)20(3)35)30(38)41-28-9-7-8-25(32-28)29(37)33(5)23-11-13-24(36)14-12-23/h7-16,19,22,36H,17-18H2,1-6H3/t22-,31-/m1/s1
InChIKeyIZQNPFNLIOHTKF-JPZYQRIQSA-N
XLogP4.56
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate (CID 175608481) is [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate is COc1ccc([C@H]2CN(C(C)=O)[C@@](C)(C(=O)Oc3cccc(C(=O)N(C)c4ccc(O)cc4)n3)C2)cc1OC(C)C.
What is the InChIKey of [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is IZQNPFNLIOHTKF-JPZYQRIQSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-19(2)40-27-16-21(10-15-26(27)39-6)22-17-31(4,34(18-22)20(3)35)30(38)41-28-9-7-8-25(32-28)29(37)33(5)23-11-13-24(36)14-12-23/h7-16,19,22,36H,17-18H2,1-6H3/t22-,31-/m1/s1.
What are the key properties of [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate?
[6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-hydroxyphenyl)-methylcarbamoyl]-2-pyridinyl] (2R,4S)-1-acetyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 175608481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).