N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C30H33N7O2 — CID 165163341

IUPACN-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
InChIInChI=1S/C30H33N7O2/c1-36-27-8-7-21(14-25(27)34-35-36)17-33-29(38)28-15-22(13-20-9-11-31-12-10-20)19-37(28)30(39)26-16-24(18-32-26)23-5-3-2-4-6-23/h2-12,14,22,24,26,28,32H,13,15-19H2,1H3,(H,33,38)
InChIKeyOHDDXQCXXCNUGB-UHFFFAOYSA-N
MW523.64 g/mol
LogP2.59
Rot. Bonds7

About N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 165163341) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID165163341
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC NameN-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21
InChIInChI=1S/C30H33N7O2/c1-36-27-8-7-21(14-25(27)34-35-36)17-33-29(38)28-15-22(13-20-9-11-31-12-10-20)19-37(28)30(39)26-16-24(18-32-26)23-5-3-2-4-6-23/h2-12,14,22,24,26,28,32H,13,15-19H2,1H3,(H,33,38)
InChIKeyOHDDXQCXXCNUGB-UHFFFAOYSA-N
XLogP2.59
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 165163341) is N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccncc4)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21.
What is the InChIKey of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is OHDDXQCXXCNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-36-27-8-7-21(14-25(27)34-35-36)17-33-29(38)28-15-22(13-20-9-11-31-12-10-20)19-37(28)30(39)26-16-24(18-32-26)23-5-3-2-4-6-23/h2-12,14,22,24,26,28,32H,13,15-19H2,1H3,(H,33,38).
What are the key properties of N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).