(1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

C24H22N4O4 — CID 59120509

IUPAC(1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESNC1CC2C(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C(=O)N2C1
InChIInChI=1S/C24H22N4O4/c25-13-8-17-24(30)28-18(23(29)27(17)10-13)9-15-14-3-1-2-4-16(14)26-21(15)22(28)12-5-6-19-20(7-12)32-11-31-19/h1-7,13,17-18,22,26H,8-11,25H2/t13?,17?,18-,22-/m1/s1
InChIKeyJFGCBTJFLSNMGU-WXYIOAEISA-N
MW430.46 g/mol
LogP1.68
Rot. Bonds1

About (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

(1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (PubChem CID 59120509) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.

Molecular Properties

Compound Name(1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
PubChem CID59120509
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name(1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
SMILESNC1CC2C(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C(=O)N2C1
InChIInChI=1S/C24H22N4O4/c25-13-8-17-24(30)28-18(23(29)27(17)10-13)9-15-14-3-1-2-4-16(14)26-21(15)22(28)12-5-6-19-20(7-12)32-11-31-19/h1-7,13,17-18,22,26H,8-11,25H2/t13?,17?,18-,22-/m1/s1
InChIKeyJFGCBTJFLSNMGU-WXYIOAEISA-N
XLogP1.68
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(12R)-12-(1,3-benzodioxol-5-yl)-10,13,17,20-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-14,21-dione
CID 10159769
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
(2R,8R)-6-[(3-aminophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10162843
(10S,15S)-10-(1,3-benzodioxol-5-yl)-13-prop-2-enyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 7074811
10-(1,3-benzodioxol-5-yl)-13-prop-2-enyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 3398669
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24957534
(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71314452
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]azetidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24954393

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The IUPAC name of (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione (CID 59120509) is (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione.
What is the SMILES notation for (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The canonical SMILES for (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is NC1CC2C(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C(=O)N2C1.
What is the InChIKey of (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
The InChIKey is JFGCBTJFLSNMGU-WXYIOAEISA-N. The full InChI is InChI=1S/C24H22N4O4/c25-13-8-17-24(30)28-18(23(29)27(17)10-13)9-15-14-3-1-2-4-16(14)26-21(15)22(28)12-5-6-19-20(7-12)32-11-31-19/h1-7,13,17-18,22,26H,8-11,25H2/t13?,17?,18-,22-/m1/s1.
What are the key properties of (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione?
(1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione has a molecular weight of 430.46 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-17-amino-12-(1,3-benzodioxol-5-yl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione is sourced from PubChem (CID 59120509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).