(3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

C29H36N6O2 — CID 152626070

About (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

(3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 152626070) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

• Compound Name: (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• PubChem CID: 152626070
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• SMILES: CN1N=C2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NCC(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H36N6O2/c1-28(2,30)18-32-24(15-21-17-31-23-12-8-7-11-22(21)23)26(36)35-14-13-25-29(19-35,27(37)34(3)33-25)16-20-9-5-4-6-10-20/h4-12,17,24,31-32H,13-16,18-19,30H2,1-3H3/t24-,29-/m1/s1
• InChIKey: HIXZJEAIWCYLBX-FUFSCUOVSA-N
• XLogP: 2.70
• TPSA: 106.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The IUPAC name of (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (CID 152626070) is (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

What is the SMILES notation for (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The canonical SMILES for (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is CN1N=C2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NCC(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The InChIKey is HIXZJEAIWCYLBX-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-28(2,30)18-32-24(15-21-17-31-23-12-8-7-11-22(21)23)26(36)35-14-13-25-29(19-35,27(37)34(3)33-25)16-20-9-5-4-6-10-20/h4-12,17,24,31-32H,13-16,18-19,30H2,1-3H3/t24-,29-/m1/s1.

What are the key properties of (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

(3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 500.65 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-5-[(2R)-2-[(2-amino-2-methylpropyl)amino]-3-(1H-indol-3-yl)propanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 152626070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).