2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

About 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide (PubChem CID 42164731) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name	2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
PubChem CID	42164731
Molecular Formula	C27H29N5O3
Molecular Weight	471.56 g/mol
Exact Mass	471.23
IUPAC Name	2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
SMILES	CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O
InChI	InChI=1S/C27H29N5O3/c1-31(18-23-21-9-5-6-10-22(21)29-30-23)24(33)15-27(20-7-3-2-4-8-20)16-25(34)32(26(27)35)17-19-11-13-28-14-12-19/h2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,29,30)/t27-/m1/s1
InChIKey	XOCHZLAXULCRPP-HHHXNRCGSA-N
XLogP	2.93
TPSA	99.26 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide?

The IUPAC name of 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide (CID 42164731) is 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide is CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O.

What is the InChIKey of 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide?

The InChIKey is XOCHZLAXULCRPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-31(18-23-21-9-5-6-10-22(21)29-30-23)24(33)15-27(20-7-3-2-4-8-20)16-25(34)32(26(27)35)17-19-11-13-28-14-12-19/h2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,29,30)/t27-/m1/s1.

What are the key properties of 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide?

2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide has a molecular weight of 471.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide is sourced from PubChem (CID 42164731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).