tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C48H60N10O6S — CID 157322101

About tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 157322101) has the molecular formula C48H60N10O6S and a molecular weight of 905.14 g/mol. Its IUPAC name is tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 157322101
• Molecular Formula: C48H60N10O6S
• Molecular Weight: 905.14 g/mol
• Exact Mass: 904.44
• IUPAC Name: tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(C(=O)N3CC(N4CCN(C(=O)C5=NC=CC5)CC4)C3)ccc2C1.O=C(c1ccc2c(c1)CCNC2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
• InChI: InChI=1S/C27H35N5O4.C21H25N5O2S/c1-27(2,3)36-26(35)31-10-8-19-15-20(6-7-21(19)16-31)24(33)32-17-22(18-32)29-11-13-30(14-12-29)25(34)23-5-4-9-28-23;27-20(16-1-2-17-12-22-4-3-15(17)11-16)26-13-18(14-26)24-6-8-25(9-7-24)21(28)19-23-5-10-29-19/h4,6-7,9,15,22H,5,8,10-14,16-18H2,1-3H3;1-2,5,10-11,18,22H,3-4,6-9,12-14H2
• InChIKey: BEHCXGFQDBUKAZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 154.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.14
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 157322101) is tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is CC(C)(C)OC(=O)N1CCc2cc(C(=O)N3CC(N4CCN(C(=O)C5=NC=CC5)CC4)C3)ccc2C1.O=C(c1ccc2c(c1)CCNC2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.

What is the InChIKey of tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The InChIKey is BEHCXGFQDBUKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4.C21H25N5O2S/c1-27(2,3)36-26(35)31-10-8-19-15-20(6-7-21(19)16-31)24(33)32-17-22(18-32)29-11-13-30(14-12-29)25(34)23-5-4-9-28-23;27-20(16-1-2-17-12-22-4-3-15(17)11-16)26-13-18(14-26)24-6-8-25(9-7-24)21(28)19-23-5-10-29-19/h4,6-7,9,15,22H,5,8,10-14,16-18H2,1-3H3;1-2,5,10-11,18,22H,3-4,6-9,12-14H2.

What are the key properties of tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 905.14 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-[4-(3H-pyrrole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-yl-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 157322101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).