4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C30H36N8O3 — CID 165163436

IUPAC4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccnn4C)CN3)C2)cc1
InChIInChI=1S/C30H36N8O3/c1-36-26(10-11-33-36)22-15-25(31-17-22)30(40)38-18-21(12-19-4-7-23(41-3)8-5-19)14-28(38)29(39)32-16-20-6-9-27-24(13-20)34-35-37(27)2/h4-11,13,21-22,25,28,31H,12,14-18H2,1-3H3,(H,32,39)
InChIKeyIBHXXCMFVLDGGX-UHFFFAOYSA-N
MW556.67 g/mol
LogP1.93
Rot. Bonds8

About 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 165163436) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID165163436
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccnn4C)CN3)C2)cc1
InChIInChI=1S/C30H36N8O3/c1-36-26(10-11-33-36)22-15-25(31-17-22)30(40)38-18-21(12-19-4-7-23(41-3)8-5-19)14-28(38)29(39)32-16-20-6-9-27-24(13-20)34-35-37(27)2/h4-11,13,21-22,25,28,31H,12,14-18H2,1-3H3,(H,32,39)
InChIKeyIBHXXCMFVLDGGX-UHFFFAOYSA-N
XLogP1.93
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 165163436) is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccnn4C)CN3)C2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is IBHXXCMFVLDGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-36-26(10-11-33-36)22-15-25(31-17-22)30(40)38-18-21(12-19-4-7-23(41-3)8-5-19)14-28(38)29(39)32-16-20-6-9-27-24(13-20)34-35-37(27)2/h4-11,13,21-22,25,28,31H,12,14-18H2,1-3H3,(H,32,39).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).