[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C40H52N6O9 — CID 129071411

IUPAC[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N(C(=O)O)C(=O)OC(C)(C)C)c4OCCCNC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1
InChIInChI=1S/C40H52N6O9/c1-25-21-27(22-29-30(25)34(47)45(40(29)17-10-9-11-18-40)23-26-13-15-28(52-8)16-14-26)44-32-31(53-20-12-19-41-35(48)54-38(2,3)4)33(43-24-42-32)46(36(49)50)37(51)55-39(5,6)7/h13-16,21-22,24H,9-12,17-20,23H2,1-8H3,(H,41,48)(H,49,50)(H,42,43,44)
InChIKeyIKLOIHHYTBJQCX-UHFFFAOYSA-N
MW760.89 g/mol
LogP8.07
Rot. Bonds11

About [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 129071411) has the molecular formula C40H52N6O9 and a molecular weight of 760.89 g/mol. Its IUPAC name is [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID129071411
Molecular FormulaC40H52N6O9
Molecular Weight760.89 g/mol
Exact Mass760.38
IUPAC Name[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N(C(=O)O)C(=O)OC(C)(C)C)c4OCCCNC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1
InChIInChI=1S/C40H52N6O9/c1-25-21-27(22-29-30(25)34(47)45(40(29)17-10-9-11-18-40)23-26-13-15-28(52-8)16-14-26)44-32-31(53-20-12-19-41-35(48)54-38(2,3)4)33(43-24-42-32)46(36(49)50)37(51)55-39(5,6)7/h13-16,21-22,24H,9-12,17-20,23H2,1-8H3,(H,41,48)(H,49,50)(H,42,43,44)
InChIKeyIKLOIHHYTBJQCX-UHFFFAOYSA-N
XLogP8.07
TPSA181.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 129071411) is [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N(C(=O)O)C(=O)OC(C)(C)C)c4OCCCNC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1.
What is the InChIKey of [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is IKLOIHHYTBJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O9/c1-25-21-27(22-29-30(25)34(47)45(40(29)17-10-9-11-18-40)23-26-13-15-28(52-8)16-14-26)44-32-31(53-20-12-19-41-35(48)54-38(2,3)4)33(43-24-42-32)46(36(49)50)37(51)55-39(5,6)7/h13-16,21-22,24H,9-12,17-20,23H2,1-8H3,(H,41,48)(H,49,50)(H,42,43,44).
What are the key properties of [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 760.89 g/mol, XLogP of 8.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 129071411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).