tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate

C41H48N8O5 — CID 152624914

About tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 152624914) has the molecular formula C41H48N8O5 and a molecular weight of 732.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 152624914
• Molecular Formula: C41H48N8O5
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.37
• IUPAC Name: tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O
• InChI: InChI=1S/C41H48N8O5/c1-27(45-40(53)54-41(2,3)4)37(50)44-18-7-5-6-8-21-49-38(51)34(30-12-11-28-10-9-19-43-35(28)22-30)23-36(47-49)29-13-15-33(16-14-29)46-39(52)48-25-31-17-20-42-24-32(31)26-48/h9-17,19-20,22,24,27,34H,5-8,18,21,23,25-26H2,1-4H3,(H,44,50)(H,45,53)(H,46,52)/t27-,34?/m0/s1
• InChIKey: ZCHMVOJMKBCFRC-DVRVPOOOSA-N
• XLogP: 6.49
• TPSA: 158.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate (CID 152624914) is tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZCHMVOJMKBCFRC-DVRVPOOOSA-N. The full InChI is InChI=1S/C41H48N8O5/c1-27(45-40(53)54-41(2,3)4)37(50)44-18-7-5-6-8-21-49-38(51)34(30-12-11-28-10-9-19-43-35(28)22-30)23-36(47-49)29-13-15-33(16-14-29)46-39(52)48-25-31-17-20-42-24-32(31)26-48/h9-17,19-20,22,24,27,34H,5-8,18,21,23,25-26H2,1-4H3,(H,44,50)(H,45,53)(H,46,52)/t27-,34?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 732.89 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 152624914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).