tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate

C30H37N5O4 — CID 138403585

About tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate

tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 138403585) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate
• PubChem CID: 138403585
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCC(O)(c2ccc(/N=C3\NN([C@H]4CCCC[C@@H]4C#N)C4=CC=NC(=O)C43)cc2)CC1
• InChI: InChI=1S/C30H37N5O4/c1-29(2,3)39-28(37)19-12-15-30(38,16-13-19)21-8-10-22(11-9-21)33-26-25-24(14-17-32-27(25)36)35(34-26)23-7-5-4-6-20(23)18-31/h8-11,14,17,19-20,23,25,38H,4-7,12-13,15-16H2,1-3H3,(H,33,34)/t19?,20-,23+,25?,30?/m1/s1
• InChIKey: LIXRQBNZXXNXJK-UFGMPNGYSA-N
• XLogP: 4.45
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate (CID 138403585) is tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(O)(c2ccc(/N=C3\NN([C@H]4CCCC[C@@H]4C#N)C4=CC=NC(=O)C43)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate?

The InChIKey is LIXRQBNZXXNXJK-UFGMPNGYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-29(2,3)39-28(37)19-12-15-30(38,16-13-19)21-8-10-22(11-9-21)33-26-25-24(14-17-32-27(25)36)35(34-26)23-7-5-4-6-20(23)18-31/h8-11,14,17,19-20,23,25,38H,4-7,12-13,15-16H2,1-3H3,(H,33,34)/t19?,20-,23+,25?,30?/m1/s1.

What are the key properties of tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate?

tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 138403585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).