1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane

C73H85AlN10O9 — CID 157196661

IUPAC1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane
SMILESCCC[C@@H]1c2c(cc(C(=O)NCc3ccc4c(c3)OCO4)nc2-c2cccc(-c3cccnc3)c2)CN1C(=O)NC(C)C.CCC[C@@H]1c2c(cc(C(=O)OCC)nc2-c2cccc(-c3cccnc3)c2)CN1C(=O)NC(C)C.C[Al](C)C.NCc1ccc2c(c1)OCO2
InChIInChI=1S/C34H35N5O4.C28H32N4O3.C8H9NO2.3CH3.Al/c1-4-7-28-31-26(19-39(28)34(41)37-21(2)3)16-27(33(40)36-17-22-11-12-29-30(14-22)43-20-42-29)38-32(31)24-9-5-8-23(15-24)25-10-6-13-35-18-25;1-5-9-24-25-22(17-32(24)28(34)30-18(3)4)15-23(27(33)35-6-2)31-26(25)20-11-7-10-19(14-20)21-12-8-13-29-16-21;9-4-6-1-2-7-8(3-6)11-5-10-7;;;;/h5-6,8-16,18,21,28H,4,7,17,19-20H2,1-3H3,(H,36,40)(H,37,41);7-8,10-16,18,24H,5-6,9,17H2,1-4H3,(H,30,34);1-3H,4-5,9H2;3*1H3;/t28-;24-;;;;;/m11...../s1
InChIKeyLUSJXRBGYBGCRU-UFMHETJFSA-N
MW1273.53 g/mol
LogP14.25
Rot. Bonds16

About 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane

1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane (PubChem CID 157196661) has the molecular formula C73H85AlN10O9 and a molecular weight of 1273.53 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane
PubChem CID157196661
Molecular FormulaC73H85AlN10O9
Molecular Weight1273.53 g/mol
Exact Mass1272.63
IUPAC Name1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane
SMILESCCC[C@@H]1c2c(cc(C(=O)NCc3ccc4c(c3)OCO4)nc2-c2cccc(-c3cccnc3)c2)CN1C(=O)NC(C)C.CCC[C@@H]1c2c(cc(C(=O)OCC)nc2-c2cccc(-c3cccnc3)c2)CN1C(=O)NC(C)C.C[Al](C)C.NCc1ccc2c(c1)OCO2
InChIInChI=1S/C34H35N5O4.C28H32N4O3.C8H9NO2.3CH3.Al/c1-4-7-28-31-26(19-39(28)34(41)37-21(2)3)16-27(33(40)36-17-22-11-12-29-30(14-22)43-20-42-29)38-32(31)24-9-5-8-23(15-24)25-10-6-13-35-18-25;1-5-9-24-25-22(17-32(24)28(34)30-18(3)4)15-23(27(33)35-6-2)31-26(25)20-11-7-10-19(14-20)21-12-8-13-29-16-21;9-4-6-1-2-7-8(3-6)11-5-10-7;;;;/h5-6,8-16,18,21,28H,4,7,17,19-20H2,1-3H3,(H,36,40)(H,37,41);7-8,10-16,18,24H,5-6,9,17H2,1-4H3,(H,30,34);1-3H,4-5,9H2;3*1H3;/t28-;24-;;;;;/m11...../s1
InChIKeyLUSJXRBGYBGCRU-UFMHETJFSA-N
XLogP14.25
TPSA234.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.53
LogP ≤ 514.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane?
The IUPAC name of 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane (CID 157196661) is 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane?
The canonical SMILES for 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane is CCC[C@@H]1c2c(cc(C(=O)NCc3ccc4c(c3)OCO4)nc2-c2cccc(-c3cccnc3)c2)CN1C(=O)NC(C)C.CCC[C@@H]1c2c(cc(C(=O)OCC)nc2-c2cccc(-c3cccnc3)c2)CN1C(=O)NC(C)C.C[Al](C)C.NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane?
The InChIKey is LUSJXRBGYBGCRU-UFMHETJFSA-N. The full InChI is InChI=1S/C34H35N5O4.C28H32N4O3.C8H9NO2.3CH3.Al/c1-4-7-28-31-26(19-39(28)34(41)37-21(2)3)16-27(33(40)36-17-22-11-12-29-30(14-22)43-20-42-29)38-32(31)24-9-5-8-23(15-24)25-10-6-13-35-18-25;1-5-9-24-25-22(17-32(24)28(34)30-18(3)4)15-23(27(33)35-6-2)31-26(25)20-11-7-10-19(14-20)21-12-8-13-29-16-21;9-4-6-1-2-7-8(3-6)11-5-10-7;;;;/h5-6,8-16,18,21,28H,4,7,17,19-20H2,1-3H3,(H,36,40)(H,37,41);7-8,10-16,18,24H,5-6,9,17H2,1-4H3,(H,30,34);1-3H,4-5,9H2;3*1H3;/t28-;24-;;;;;/m11...../s1.
What are the key properties of 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane?
1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane has a molecular weight of 1273.53 g/mol, XLogP of 14.25, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethanamine;(3R)-6-N-(1,3-benzodioxol-5-ylmethyl)-2-N-propan-2-yl-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide;ethyl (3R)-2-(propan-2-ylcarbamoyl)-3-propyl-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylate;trimethylalumane is sourced from PubChem (CID 157196661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).