(2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one

C43H36N6O6 — CID 145275246

IUPAC(2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
SMILESC[C@H]1COc2c(-c3ccc4c(c3)CC(N)C4)ccc3c4ocnc4c(=O)n1c23.C[C@H]1COc2c(-c3ccc4c(c3)CNC4)ccc3c4ocnc4c(=O)n1c23
InChIInChI=1S/C22H19N3O3.C21H17N3O3/c1-11-9-27-21-16(13-3-2-12-7-15(23)8-14(12)6-13)4-5-17-19(21)25(11)22(26)18-20(17)28-10-24-18;1-11-9-26-20-15(12-2-3-13-7-22-8-14(13)6-12)4-5-16-18(20)24(11)21(25)17-19(16)27-10-23-17/h2-6,10-11,15H,7-9,23H2,1H3;2-6,10-11,22H,7-9H2,1H3/t11-,15?;11-/m00/s1
InChIKeyABWCABXBAMKKPN-QVMNZCGVSA-N
MW732.80 g/mol
LogP6.56
Rot. Bonds2

About (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one

(2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one (PubChem CID 145275246) has the molecular formula C43H36N6O6 and a molecular weight of 732.80 g/mol. Its IUPAC name is (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one.

Molecular Properties

Compound Name(2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
PubChem CID145275246
Molecular FormulaC43H36N6O6
Molecular Weight732.80 g/mol
Exact Mass732.27
IUPAC Name(2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one
SMILESC[C@H]1COc2c(-c3ccc4c(c3)CC(N)C4)ccc3c4ocnc4c(=O)n1c23.C[C@H]1COc2c(-c3ccc4c(c3)CNC4)ccc3c4ocnc4c(=O)n1c23
InChIInChI=1S/C22H19N3O3.C21H17N3O3/c1-11-9-27-21-16(13-3-2-12-7-15(23)8-14(12)6-13)4-5-17-19(21)25(11)22(26)18-20(17)28-10-24-18;1-11-9-26-20-15(12-2-3-13-7-22-8-14(13)6-12)4-5-16-18(20)24(11)21(25)17-19(16)27-10-23-17/h2-6,10-11,15H,7-9,23H2,1H3;2-6,10-11,22H,7-9H2,1H3/t11-,15?;11-/m00/s1
InChIKeyABWCABXBAMKKPN-QVMNZCGVSA-N
XLogP6.56
TPSA152.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
The IUPAC name of (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one (CID 145275246) is (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one.
What is the SMILES notation for (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
The canonical SMILES for (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one is C[C@H]1COc2c(-c3ccc4c(c3)CC(N)C4)ccc3c4ocnc4c(=O)n1c23.C[C@H]1COc2c(-c3ccc4c(c3)CNC4)ccc3c4ocnc4c(=O)n1c23.
What is the InChIKey of (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
The InChIKey is ABWCABXBAMKKPN-QVMNZCGVSA-N. The full InChI is InChI=1S/C22H19N3O3.C21H17N3O3/c1-11-9-27-21-16(13-3-2-12-7-15(23)8-14(12)6-13)4-5-17-19(21)25(11)22(26)18-20(17)28-10-24-18;1-11-9-26-20-15(12-2-3-13-7-22-8-14(13)6-12)4-5-16-18(20)24(11)21(25)17-19(16)27-10-23-17/h2-6,10-11,15H,7-9,23H2,1H3;2-6,10-11,22H,7-9H2,1H3/t11-,15?;11-/m00/s1.
What are the key properties of (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one?
(2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one has a molecular weight of 732.80 g/mol, XLogP of 6.56, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one;(2S)-6-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-4,11-dioxa-1,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10(14),12-pentaen-15-one is sourced from PubChem (CID 145275246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).