tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate

C33H44N6O4 — CID 59976397

About tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 59976397) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 59976397
• Molecular Formula: C33H44N6O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.34
• IUPAC Name: tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
• SMILES: CN(C)CC1Cc2ccccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C33H44N6O4/c1-33(2,3)43-32(42)38-16-14-37(15-17-38)31(41)35-28(19-25-20-34-27-12-8-7-11-26(25)27)30(40)39-22-23(21-36(4)5)18-24-10-6-9-13-29(24)39/h6-13,20,23,28,34H,14-19,21-22H2,1-5H3,(H,35,41)/t23?,28-/m1/s1
• InChIKey: BHFBSVWMOZHENY-GBAZGAGXSA-N
• XLogP: 4.11
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate (CID 59976397) is tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate is CN(C)CC1Cc2ccccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is BHFBSVWMOZHENY-GBAZGAGXSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-33(2,3)43-32(42)38-16-14-37(15-17-38)31(41)35-28(19-25-20-34-27-12-8-7-11-26(25)27)30(40)39-22-23(21-36(4)5)18-24-10-6-9-13-29(24)39/h6-13,20,23,28,34H,14-19,21-22H2,1-5H3,(H,35,41)/t23?,28-/m1/s1.

What are the key properties of tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?

tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59976397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).