methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H31N3O3 — CID 91410407

About methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91410407) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91410407
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc2cc(C3=NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)CC3)ccc2c1
• InChI: InChI=1S/C27H31N3O3/c1-5-18-8-9-20-16-21(11-10-19(20)15-18)22-12-13-23(28-22)24-7-6-14-30(24)26(31)25(17(2)3)29-27(32)33-4/h1,8-11,15-17,23-25H,6-7,12-14H2,2-4H3,(H,29,32)
• InChIKey: NVIUJCVEJCAGNJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91410407) is methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc2cc(C3=NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)CC3)ccc2c1.

What is the InChIKey of methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NVIUJCVEJCAGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-5-18-8-9-20-16-21(11-10-19(20)15-18)22-12-13-23(28-22)24-7-6-14-30(24)26(31)25(17(2)3)29-27(32)33-4/h1,8-11,15-17,23-25H,6-7,12-14H2,2-4H3,(H,29,32).

What are the key properties of methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91410407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).