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

C28H37N5O3 — CID 163288714

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

tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate (PubChem CID 163288714) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 163288714
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
• SMILES: C=CC(=O)N(C)c1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(C3=CCN(C)CC3)cc2c1
• InChI: InChI=1S/C28H37N5O3/c1-7-25(34)32(6)22-8-9-23-20(16-22)17-24(19-10-13-31(5)14-11-19)30-26(23)33-15-12-21(18-33)29-27(35)36-28(2,3)4/h7-10,16-17,21H,1,11-15,18H2,2-6H3,(H,29,35)/t21-/m1/s1
• InChIKey: KWBHZIPZNDCFTL-OAQYLSRUSA-N
• XLogP: 4.21
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate (CID 163288714) is tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate is C=CC(=O)N(C)c1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(C3=CCN(C)CC3)cc2c1.

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

The InChIKey is KWBHZIPZNDCFTL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-7-25(34)32(6)22-8-9-23-20(16-22)17-24(19-10-13-31(5)14-11-19)30-26(23)33-15-12-21(18-33)29-27(35)36-28(2,3)4/h7-10,16-17,21H,1,11-15,18H2,2-6H3,(H,29,35)/t21-/m1/s1.

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

tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 491.64 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6-[methyl(prop-2-enoyl)amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163288714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).