(1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide

C36H49N7O3 — CID 59901175

About (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide

(1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide (PubChem CID 59901175) has the molecular formula C36H49N7O3 and a molecular weight of 627.83 g/mol. Its IUPAC name is (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
• PubChem CID: 59901175
• Molecular Formula: C36H49N7O3
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.39
• IUPAC Name: (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
• SMILES: C[C@H](c1c[nH]c2ccccc12)C(NC(=O)N(C)C1CCCNC1)C(=O)N1CCC2(CC1)C[C@@H](C(=O)N(C)CCN)c1ccccc12
• InChI: InChI=1S/C36H49N7O3/c1-24(29-23-39-31-13-7-5-11-27(29)31)32(40-35(46)42(3)25-9-8-17-38-22-25)34(45)43-18-14-36(15-19-43)21-28(33(44)41(2)20-16-37)26-10-4-6-12-30(26)36/h4-7,10-13,23-25,28,32,38-39H,8-9,14-22,37H2,1-3H3,(H,40,46)/t24-,25?,28-,32?/m1/s1
• InChIKey: PLEMVRJCLKQGTO-RBELIHRISA-N
• XLogP: 3.50
• TPSA: 126.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?

The IUPAC name of (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide (CID 59901175) is (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide is C[C@H](c1c[nH]c2ccccc12)C(NC(=O)N(C)C1CCCNC1)C(=O)N1CCC2(CC1)C[C@@H](C(=O)N(C)CCN)c1ccccc12.

What is the InChIKey of (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?

The InChIKey is PLEMVRJCLKQGTO-RBELIHRISA-N. The full InChI is InChI=1S/C36H49N7O3/c1-24(29-23-39-31-13-7-5-11-27(29)31)32(40-35(46)42(3)25-9-8-17-38-22-25)34(45)43-18-14-36(15-19-43)21-28(33(44)41(2)20-16-37)26-10-4-6-12-30(26)36/h4-7,10-13,23-25,28,32,38-39H,8-9,14-22,37H2,1-3H3,(H,40,46)/t24-,25?,28-,32?/m1/s1.

What are the key properties of (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?

(1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide has a molecular weight of 627.83 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(2-aminoethyl)-1'-[(3R)-3-(1H-indol-3-yl)-2-[[methyl(piperidin-3-yl)carbamoyl]amino]butanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 59901175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).