tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C28H36N4O3 — CID 58919356

IUPACtert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)OC(C)(C)C)C(c2ccccc2)N3)CC1
InChIInChI=1S/C28H36N4O3/c1-28(2,3)35-27(34)32-13-12-21-24(19-8-6-5-7-9-19)29-23-11-10-20(18-22(23)25(21)32)26(33)31-16-14-30(4)15-17-31/h5-11,18,21,24-25,29H,12-17H2,1-4H3/t21-,24?,25-/m0/s1
InChIKeyBUCUWMCYYQJQAZ-BIYQJSDESA-N
MW476.62 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 58919356) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID58919356
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nametert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)OC(C)(C)C)C(c2ccccc2)N3)CC1
InChIInChI=1S/C28H36N4O3/c1-28(2,3)35-27(34)32-13-12-21-24(19-8-6-5-7-9-19)29-23-11-10-20(18-22(23)25(21)32)26(33)31-16-14-30(4)15-17-31/h5-11,18,21,24-25,29H,12-17H2,1-4H3/t21-,24?,25-/m0/s1
InChIKeyBUCUWMCYYQJQAZ-BIYQJSDESA-N
XLogP4.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (CID 58919356) is tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is CN1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)OC(C)(C)C)C(c2ccccc2)N3)CC1.
What is the InChIKey of tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is BUCUWMCYYQJQAZ-BIYQJSDESA-N. The full InChI is InChI=1S/C28H36N4O3/c1-28(2,3)35-27(34)32-13-12-21-24(19-8-6-5-7-9-19)29-23-11-10-20(18-22(23)25(21)32)26(33)31-16-14-30(4)15-17-31/h5-11,18,21,24-25,29H,12-17H2,1-4H3/t21-,24?,25-/m0/s1.
What are the key properties of tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 58919356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).