3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide

C42H48N10O2 — CID 90951693

IUPAC3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
SMILESCC(CC(=O)Nc1cc(-c2cnc3cc(C4CCN(CC(C)CC(=O)Nc5cc(-c6ccc7ncccc7c6)[nH]n5)C4)ccc3c2)[nH]n1)CN1CCCC1
InChIInChI=1S/C42H48N10O2/c1-27(24-51-13-3-4-14-51)16-41(53)46-40-22-38(48-50-40)34-19-31-8-7-29(20-36(31)44-23-34)33-11-15-52(26-33)25-28(2)17-42(54)45-39-21-37(47-49-39)32-9-10-35-30(18-32)6-5-12-43-35/h5-10,12,18-23,27-28,33H,3-4,11,13-17,24-26H2,1-2H3,(H2,45,47,49,54)(H2,46,48,50,53)
InChIKeyNMZNTAUYMFBHAH-UHFFFAOYSA-N
MW724.91 g/mol
LogP7.08
Rot. Bonds13

About 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide

3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 90951693) has the molecular formula C42H48N10O2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
PubChem CID90951693
Molecular FormulaC42H48N10O2
Molecular Weight724.91 g/mol
Exact Mass724.40
IUPAC Name3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
SMILESCC(CC(=O)Nc1cc(-c2cnc3cc(C4CCN(CC(C)CC(=O)Nc5cc(-c6ccc7ncccc7c6)[nH]n5)C4)ccc3c2)[nH]n1)CN1CCCC1
InChIInChI=1S/C42H48N10O2/c1-27(24-51-13-3-4-14-51)16-41(53)46-40-22-38(48-50-40)34-19-31-8-7-29(20-36(31)44-23-34)33-11-15-52(26-33)25-28(2)17-42(54)45-39-21-37(47-49-39)32-9-10-35-30(18-32)6-5-12-43-35/h5-10,12,18-23,27-28,33H,3-4,11,13-17,24-26H2,1-2H3,(H2,45,47,49,54)(H2,46,48,50,53)
InChIKeyNMZNTAUYMFBHAH-UHFFFAOYSA-N
XLogP7.08
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(1H-indol-5-yl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539595
N-[6-(quinolin-6-yl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539596
2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164608820
2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164616994
2-(1-benzylpiperidin-4-yl)-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164619829
US11649255, Example 477
CID 164520284
US11649255, Example 483
CID 164718273
US11649255, Example 452
CID 164718368
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3,3-dimethyl-4-piperidin-1-ylbutanamide
CID 44621017
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethyl-4-piperidin-1-ylbutanamide
CID 44621018
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-4-pyrrolidin-1-ylbutanamide
CID 44621067
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-4-pyrrolidin-1-ylbutanamide
CID 44621068

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide (CID 90951693) is 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide is CC(CC(=O)Nc1cc(-c2cnc3cc(C4CCN(CC(C)CC(=O)Nc5cc(-c6ccc7ncccc7c6)[nH]n5)C4)ccc3c2)[nH]n1)CN1CCCC1.
What is the InChIKey of 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is NMZNTAUYMFBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O2/c1-27(24-51-13-3-4-14-51)16-41(53)46-40-22-38(48-50-40)34-19-31-8-7-29(20-36(31)44-23-34)33-11-15-52(26-33)25-28(2)17-42(54)45-39-21-37(47-49-39)32-9-10-35-30(18-32)6-5-12-43-35/h5-10,12,18-23,27-28,33H,3-4,11,13-17,24-26H2,1-2H3,(H2,45,47,49,54)(H2,46,48,50,53).
What are the key properties of 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 724.91 g/mol, XLogP of 7.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[7-[1-[2-methyl-4-oxo-4-[(5-quinolin-6-yl-1H-pyrazol-3-yl)amino]butyl]pyrrolidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 90951693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).