methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C39H46N6O2 — CID 91138601

About methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 91138601) has the molecular formula C39H46N6O2 and a molecular weight of 630.84 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 91138601
• Molecular Formula: C39H46N6O2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.37
• IUPAC Name: methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(CN1CCCC1c1[nH]c(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)ccc3c2)cc1C)C(C)C
• InChI: InChI=1S/C39H46N6O2/c1-24(2)35(44-39(46)47-4)23-45-18-6-8-36(45)37-25(3)19-33(42-37)31-16-15-29-20-28(13-14-30(29)21-31)26-9-11-27(12-10-26)34-22-41-38(43-34)32-7-5-17-40-32/h9-16,19-22,24,32,35-36,40,42H,5-8,17-18,23H2,1-4H3,(H,41,43)(H,44,46)
• InChIKey: FWPDJWVLDHHQMZ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 98.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 91138601) is methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(CN1CCCC1c1[nH]c(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6)[nH]5)cc4)ccc3c2)cc1C)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is FWPDJWVLDHHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O2/c1-24(2)35(44-39(46)47-4)23-45-18-6-8-36(45)37-25(3)19-33(42-37)31-16-15-29-20-28(13-14-30(29)21-31)26-9-11-27(12-10-26)34-22-41-38(43-34)32-7-5-17-40-32/h9-16,19-22,24,32,35-36,40,42H,5-8,17-18,23H2,1-4H3,(H,41,43)(H,44,46).

What are the key properties of methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 630.84 g/mol, XLogP of 8.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[3-methyl-5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91138601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).