tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate

C31H32N4O4 — CID 140775742

IUPACtert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate
SMILESCC(C)(C)OC(=O)NN1C(=O)c2ccccc2C12c1ccc3c(c1Oc1c2ccc2c1CCCN2)CCCN3
InChIInChI=1S/C31H32N4O4/c1-30(2,3)39-29(37)34-35-28(36)18-8-4-5-11-21(18)31(35)22-12-14-24-19(9-6-16-32-24)26(22)38-27-20-10-7-17-33-25(20)15-13-23(27)31/h4-5,8,11-15,32-33H,6-7,9-10,16-17H2,1-3H3,(H,34,37)
InChIKeyXRWUDSDHJKRHMT-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.70
Rot. Bonds1

About tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate

tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate (PubChem CID 140775742) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate
PubChem CID140775742
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Nametert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate
SMILESCC(C)(C)OC(=O)NN1C(=O)c2ccccc2C12c1ccc3c(c1Oc1c2ccc2c1CCCN2)CCCN3
InChIInChI=1S/C31H32N4O4/c1-30(2,3)39-29(37)34-35-28(36)18-8-4-5-11-21(18)31(35)22-12-14-24-19(9-6-16-32-24)26(22)38-27-20-10-7-17-33-25(20)15-13-23(27)31/h4-5,8,11-15,32-33H,6-7,9-10,16-17H2,1-3H3,(H,34,37)
InChIKeyXRWUDSDHJKRHMT-UHFFFAOYSA-N
XLogP5.70
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate?
The IUPAC name of tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate (CID 140775742) is tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate?
The canonical SMILES for tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate is CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C12c1ccc3c(c1Oc1c2ccc2c1CCCN2)CCCN3.
What is the InChIKey of tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate?
The InChIKey is XRWUDSDHJKRHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-30(2,3)39-29(37)34-35-28(36)18-8-4-5-11-21(18)31(35)22-12-14-24-19(9-6-16-32-24)26(22)38-27-20-10-7-17-33-25(20)15-13-23(27)31/h4-5,8,11-15,32-33H,6-7,9-10,16-17H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate?
tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate has a molecular weight of 524.62 g/mol, XLogP of 5.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3'-oxospiro[2-oxa-8,18-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaene-13,1'-isoindole]-2'-yl)carbamate is sourced from PubChem (CID 140775742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).