methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate

C44H43N5O6 — CID 166036784

IUPACmethyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C2CCc3c2cc([N+](=O)[O-])c2oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)cc32)C1
InChIInChI=1S/C44H43N5O6/c1-24-31(32-7-5-9-38(25(32)2)47-43-41-27(12-14-45-43)16-26(21-46-41)22-48-15-13-30(50)23-48)6-4-8-33(24)40-20-37-35-11-10-34(28-17-29(18-28)44(51)54-3)36(35)19-39(49(52)53)42(37)55-40/h4-9,12,14,16,19-21,28-30,34,50H,10-11,13,15,17-18,22-23H2,1-3H3,(H,45,47)/t28?,29?,30-,34?/m1/s1
InChIKeyAMIDMJZLUAVUDT-BSZUVFNHSA-N
MW737.86 g/mol
LogP8.77
Rot. Bonds9

About methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate

methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate (PubChem CID 166036784) has the molecular formula C44H43N5O6 and a molecular weight of 737.86 g/mol. Its IUPAC name is methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate
PubChem CID166036784
Molecular FormulaC44H43N5O6
Molecular Weight737.86 g/mol
Exact Mass737.32
IUPAC Namemethyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C2CCc3c2cc([N+](=O)[O-])c2oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)cc32)C1
InChIInChI=1S/C44H43N5O6/c1-24-31(32-7-5-9-38(25(32)2)47-43-41-27(12-14-45-43)16-26(21-46-41)22-48-15-13-30(50)23-48)6-4-8-33(24)40-20-37-35-11-10-34(28-17-29(18-28)44(51)54-3)36(35)19-39(49(52)53)42(37)55-40/h4-9,12,14,16,19-21,28-30,34,50H,10-11,13,15,17-18,22-23H2,1-3H3,(H,45,47)/t28?,29?,30-,34?/m1/s1
InChIKeyAMIDMJZLUAVUDT-BSZUVFNHSA-N
XLogP8.77
TPSA143.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate (CID 166036784) is methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate is COC(=O)C1CC(C2CCc3c2cc([N+](=O)[O-])c2oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)cc32)C1.
What is the InChIKey of methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate?
The InChIKey is AMIDMJZLUAVUDT-BSZUVFNHSA-N. The full InChI is InChI=1S/C44H43N5O6/c1-24-31(32-7-5-9-38(25(32)2)47-43-41-27(12-14-45-43)16-26(21-46-41)22-48-15-13-30(50)23-48)6-4-8-33(24)40-20-37-35-11-10-34(28-17-29(18-28)44(51)54-3)36(35)19-39(49(52)53)42(37)55-40/h4-9,12,14,16,19-21,28-30,34,50H,10-11,13,15,17-18,22-23H2,1-3H3,(H,45,47)/t28?,29?,30-,34?/m1/s1.
What are the key properties of methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate?
methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate has a molecular weight of 737.86 g/mol, XLogP of 8.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-4-nitro-7,8-dihydro-6H-cyclopenta[e][1]benzofuran-6-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 166036784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).