(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid

C27H24N4O4 — CID 126615501

IUPAC(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid
SMILESO=C(O)NN1C(=O)c2ccccc2C12c1cc3c(cc1Oc1cc4c(cc12)CCCN4)NCCC3
InChIInChI=1S/C27H24N4O4/c32-25-17-7-1-2-8-18(17)27(31(25)30-26(33)34)19-11-15-5-3-9-28-21(15)13-23(19)35-24-14-22-16(12-20(24)27)6-4-10-29-22/h1-2,7-8,11-14,28-30H,3-6,9-10H2,(H,33,34)
InChIKeyHQNIXVKOOFCADL-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.44
Rot. Bonds1

About (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid

(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid (PubChem CID 126615501) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid.

Molecular Properties

Compound Name(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid
PubChem CID126615501
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid
SMILESO=C(O)NN1C(=O)c2ccccc2C12c1cc3c(cc1Oc1cc4c(cc12)CCCN4)NCCC3
InChIInChI=1S/C27H24N4O4/c32-25-17-7-1-2-8-18(17)27(31(25)30-26(33)34)19-11-15-5-3-9-28-21(15)13-23(19)35-24-14-22-16(12-20(24)27)6-4-10-29-22/h1-2,7-8,11-14,28-30H,3-6,9-10H2,(H,33,34)
InChIKeyHQNIXVKOOFCADL-UHFFFAOYSA-N
XLogP4.44
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(3'-oxospiro[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-16,1'-isoindole]-2'-yl)urea
CID 78426148
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 25069362
4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
CID 139064581
3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide
CID 102580042
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
CID 102431810
propanedioic acid;1,2,3,4-tetrahydroquinoline
CID 66986458
1-benzyl-3-(1,2,3,4-tetrahydroquinolin-7-yl)urea
CID 107654114
CID 162460991
CID 162460991
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464

Frequently Asked Questions

What is the IUPAC name of (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid?
The IUPAC name of (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid (CID 126615501) is (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid.
What is the SMILES notation for (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid?
The canonical SMILES for (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid is O=C(O)NN1C(=O)c2ccccc2C12c1cc3c(cc1Oc1cc4c(cc12)CCCN4)NCCC3.
What is the InChIKey of (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid?
The InChIKey is HQNIXVKOOFCADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c32-25-17-7-1-2-8-18(17)27(31(25)30-26(33)34)19-11-15-5-3-9-28-21(15)13-23(19)35-24-14-22-16(12-20(24)27)6-4-10-29-22/h1-2,7-8,11-14,28-30H,3-6,9-10H2,(H,33,34).
What are the key properties of (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid?
(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid has a molecular weight of 468.51 g/mol, XLogP of 4.44, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid is sourced from PubChem (CID 126615501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).