tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate

C24H33N5O2 — CID 163288774

About tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate (PubChem CID 163288774) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 163288774
• Molecular Formula: C24H33N5O2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.26
• IUPAC Name: tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
• SMILES: CN1CC=C(c2cc3cc(N)ccc3c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)n2)CC1
• InChI: InChI=1S/C24H33N5O2/c1-24(2,3)31-23(30)26-19-9-12-29(15-19)22-20-6-5-18(25)13-17(20)14-21(27-22)16-7-10-28(4)11-8-16/h5-7,13-14,19H,8-12,15,25H2,1-4H3,(H,26,30)/t19-/m1/s1
• InChIKey: IFTLGBLUFSEAAV-LJQANCHMSA-N
• XLogP: 3.64
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate (CID 163288774) is tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate is CN1CC=C(c2cc3cc(N)ccc3c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)n2)CC1.

What is the InChIKey of tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is IFTLGBLUFSEAAV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-24(2,3)31-23(30)26-19-9-12-29(15-19)22-20-6-5-18(25)13-17(20)14-21(27-22)16-7-10-28(4)11-8-16/h5-7,13-14,19H,8-12,15,25H2,1-4H3,(H,26,30)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163288774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).