(2R)-14-(aminomethyl)-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

C23H22N4O4 — CID 10223758

IUPAC(2R)-14-(aminomethyl)-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
SMILESCN1CC(=O)N2C(Cc3c([nH]c4cc(CN)ccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C23H22N4O4/c1-26-10-20(28)27-17(23(26)29)8-15-14-4-2-12(9-24)6-16(14)25-21(15)22(27)13-3-5-18-19(7-13)31-11-30-18/h2-7,17,22,25H,8-11,24H2,1H3/t17?,22-/m1/s1
InChIKeyZVTZDMPBAALAEC-IVAFLUGOSA-N
MW418.45 g/mol
LogP1.67
Rot. Bonds2

About (2R)-14-(aminomethyl)-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

(2R)-14-(aminomethyl)-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 (PubChem CID 10223758) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2R)-14-(aminomethyl)-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.

Molecular Properties

Compound Name(2R)-14-(aminomethyl)-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
PubChem CID10223758
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(2R)-14-(aminomethyl)-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
SMILESCN1CC(=O)N2C(Cc3c([nH]c4cc(CN)ccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C23H22N4O4/c1-26-10-20(28)27-17(23(26)29)8-15-14-4-2-12(9-24)6-16(14)25-21(15)22(27)13-3-5-18-19(7-13)31-11-30-18/h2-7,17,22,25H,8-11,24H2,1H3/t17?,22-/m1/s1
InChIKeyZVTZDMPBAALAEC-IVAFLUGOSA-N
XLogP1.67
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.67
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

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59120476
(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70683119
(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-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;4-hydroxybenzoic acid
CID 46873021
magnesium;(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;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56598300
(2R)-2-(4H-1,3-benzodioxin-6-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 144646062
(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
(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)-2-(1,3-benzodioxol-5-yl)-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;thiophen-2-ylmethanamine
CID 158521256
(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)-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
dimethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3,7-dicarboxylate;dimethyl (3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3,7-dicarboxylate;methyl (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-14-carboxylate
CID 159172041

Frequently Asked Questions

What is the IUPAC name of (2R)-14-(aminomethyl)-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?
The IUPAC name of (2R)-14-(aminomethyl)-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 (CID 10223758) is (2R)-14-(aminomethyl)-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.
What is the SMILES notation for (2R)-14-(aminomethyl)-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?
The canonical SMILES for (2R)-14-(aminomethyl)-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 is CN1CC(=O)N2C(Cc3c([nH]c4cc(CN)ccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (2R)-14-(aminomethyl)-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?
The InChIKey is ZVTZDMPBAALAEC-IVAFLUGOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-10-20(28)27-17(23(26)29)8-15-14-4-2-12(9-24)6-16(14)25-21(15)22(27)13-3-5-18-19(7-13)31-11-30-18/h2-7,17,22,25H,8-11,24H2,1H3/t17?,22-/m1/s1.
What are the key properties of (2R)-14-(aminomethyl)-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?
(2R)-14-(aminomethyl)-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 has a molecular weight of 418.45 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-14-(aminomethyl)-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 is sourced from PubChem (CID 10223758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).