methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C36H39N7O4 — CID 144506712

About methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 144506712) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 144506712
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)c3c2C(=O)C2(CCCC2)C3)[nH]1
• InChI: InChI=1S/C36H39N7O4/c1-42-17-5-7-28(42)33-37-20-25(40-33)13-11-23-9-10-24(31-27(23)19-36(32(31)45)15-3-4-16-36)12-14-26-21-38-34(41-26)29-8-6-18-43(29)30(44)22-39-35(46)47-2/h9-10,20-21,28-29H,3-8,15-19,22H2,1-2H3,(H,37,40)(H,38,41)(H,39,46)/t28?,29-/m1/s1
• InChIKey: UQBJRQXGHXKHHD-YPJJGMIRSA-N
• XLogP: 4.02
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 144506712) is methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)c3c2C(=O)C2(CCCC2)C3)[nH]1.

What is the InChIKey of methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is UQBJRQXGHXKHHD-YPJJGMIRSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-42-17-5-7-28(42)33-37-20-25(40-33)13-11-23-9-10-24(31-27(23)19-36(32(31)45)15-3-4-16-36)12-14-26-21-38-34(41-26)29-8-6-18-43(29)30(44)22-39-35(46)47-2/h9-10,20-21,28-29H,3-8,15-19,22H2,1-2H3,(H,37,40)(H,38,41)(H,39,46)/t28?,29-/m1/s1.

What are the key properties of methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2R)-2-[5-[2-[7-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-3-oxospiro[1H-indene-2,1'-cyclopentane]-4-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144506712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).