tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C30H36N4O4 — CID 123556436

IUPACtert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccnc1)C(=O)c1ccc(CC2CCC(C(O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-25(13-14-26(34)27(35)24-8-6-16-32-19-24)17-21-9-11-23(12-10-21)28(36)33(4)20-22-7-5-15-31-18-22/h5-12,15-16,18-19,25-27,35H,13-14,17,20H2,1-4H3
InChIKeyFIBOCHIQWHFRQH-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.79
Rot. Bonds7

About tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123556436) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID123556436
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Nametert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccnc1)C(=O)c1ccc(CC2CCC(C(O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-25(13-14-26(34)27(35)24-8-6-16-32-19-24)17-21-9-11-23(12-10-21)28(36)33(4)20-22-7-5-15-31-18-22/h5-12,15-16,18-19,25-27,35H,13-14,17,20H2,1-4H3
InChIKeyFIBOCHIQWHFRQH-UHFFFAOYSA-N
XLogP4.79
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560791
4-[8-[[4-Methyl-2-pyridin-4-yl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68093280
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
5-{4[(1-tert-Butoxycarbonyl-piperidin-4-yl)-cyclopropyl-carbamoyl]-phenyl}-pyridine-2-carboxylic acid
CID 89995560
US10239838, Example 58
CID 121413918
(4E)-1-(2-hydroxypropyl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 54580010
4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid
CID 56775017
3-(Cyclopropylmethyl)-4-methyl-8-(4-propan-2-ylbenzoyl)-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134805950
8-Benzoyl-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134810824
[2-(2-Hydroxy-2-phenylethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 71870505
methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]benzoate
CID 73335988
N-(1-ethyl-4-methoxypyrrolidin-3-yl)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]benzamide
CID 168455480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123556436) is tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1cccnc1)C(=O)c1ccc(CC2CCC(C(O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FIBOCHIQWHFRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-25(13-14-26(34)27(35)24-8-6-16-32-19-24)17-21-9-11-23(12-10-21)28(36)33(4)20-22-7-5-15-31-18-22/h5-12,15-16,18-19,25-27,35H,13-14,17,20H2,1-4H3.
What are the key properties of tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123556436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).