tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate

C54H74N12O6 — CID 143907939

About tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 143907939) has the molecular formula C54H74N12O6 and a molecular weight of 987.26 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 143907939
• Molecular Formula: C54H74N12O6
• Molecular Weight: 987.26 g/mol
• Exact Mass: 986.59
• IUPAC Name: tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc3c(c(-c4ccnc(NC5CCCCC5)c4)n2)CNC3=O)CC1.CCCC(CC)Nc1cc(-c2cc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)n2)CNC3=O)ccn1
• InChI: InChI=1S/C27H36N6O3.C27H38N6O3/c1-27(2,3)36-26(35)33-13-11-32(12-14-33)23-16-20-21(17-29-25(20)34)24(31-23)18-9-10-28-22(15-18)30-19-7-5-4-6-8-19;1-6-8-19(7-2)30-23-15-18(9-10-28-23)22-16-20-21(17-29-25(20)34)24(31-22)32-11-13-33(14-12-32)26(35)36-27(3,4)5/h9-10,15-16,19H,4-8,11-14,17H2,1-3H3,(H,28,30)(H,29,34);9-10,15-16,19H,6-8,11-14,17H2,1-5H3,(H,28,30)(H,29,34)
• InChIKey: NJVMNQQLFQXKIN-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 199.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.26
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate (CID 143907939) is tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3c(c(-c4ccnc(NC5CCCCC5)c4)n2)CNC3=O)CC1.CCCC(CC)Nc1cc(-c2cc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)n2)CNC3=O)ccn1.

What is the InChIKey of tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is NJVMNQQLFQXKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3.C27H38N6O3/c1-27(2,3)36-26(35)33-13-11-32(12-14-33)23-16-20-21(17-29-25(20)34)24(31-23)18-9-10-28-22(15-18)30-19-7-5-4-6-8-19;1-6-8-19(7-2)30-23-15-18(9-10-28-23)22-16-20-21(17-29-25(20)34)24(31-22)32-11-13-33(14-12-32)26(35)36-27(3,4)5/h9-10,15-16,19H,4-8,11-14,17H2,1-3H3,(H,28,30)(H,29,34);9-10,15-16,19H,6-8,11-14,17H2,1-5H3,(H,28,30)(H,29,34).

What are the key properties of tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 987.26 g/mol, XLogP of 8.62, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(cyclohexylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[6-[2-(hexan-3-ylamino)-4-pyridinyl]-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).