2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

C32H32N4O2 — CID 162692221

IUPAC2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESNN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C32H32N4O2/c33-36-31(37)21-9-1-2-12-24(21)32(36)25-17-19-7-3-13-34-15-5-10-22(27(19)34)29(25)38-30-23-11-6-16-35-14-4-8-20(28(23)35)18-26(30)32/h1-2,9,12,17-18H,3-8,10-11,13-16,33H2
InChIKeyKMBSNVKSTUWUTC-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.81
Rot. Bonds

About 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (PubChem CID 162692221) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.

Molecular Properties

Compound Name2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
PubChem CID162692221
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESNN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C32H32N4O2/c33-36-31(37)21-9-1-2-12-24(21)32(36)25-17-19-7-3-13-34-15-5-10-22(27(19)34)29(25)38-30-23-11-6-16-35-14-4-8-20(28(23)35)18-26(30)32/h1-2,9,12,17-18H,3-8,10-11,13-16,33H2
InChIKeyKMBSNVKSTUWUTC-UHFFFAOYSA-N
XLogP4.81
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The IUPAC name of 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (CID 162692221) is 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.
What is the SMILES notation for 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The canonical SMILES for 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is NN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3.
What is the InChIKey of 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The InChIKey is KMBSNVKSTUWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c33-36-31(37)21-9-1-2-12-24(21)32(36)25-17-19-7-3-13-34-15-5-10-22(27(19)34)29(25)38-30-23-11-6-16-35-14-4-8-20(28(23)35)18-26(30)32/h1-2,9,12,17-18H,3-8,10-11,13-16,33H2.
What are the key properties of 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one has a molecular weight of 504.63 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is sourced from PubChem (CID 162692221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).