(E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine

C27H31N3O4 — CID 66788127

IUPAC(E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1ccc(-c3ccc4c(ccn4C)c3)cc1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27N3.C4H4O4/c1-25-12-11-18-13-17(5-10-23(18)25)16-3-6-19(7-4-16)24-20-14-21-8-9-22(15-20)26(21)2;5-3(6)1-2-4(7)8/h3-7,10-13,20-22,24H,8-9,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,21-,22+;
InChIKeyLGRGNEAPLXPQDM-RDWSPKAKSA-N
MW461.56 g/mol
LogP4.59
Rot. Bonds5

About (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine

(E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 66788127) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID66788127
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1ccc(-c3ccc4c(ccn4C)c3)cc1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H27N3.C4H4O4/c1-25-12-11-18-13-17(5-10-23(18)25)16-3-6-19(7-4-16)24-20-14-21-8-9-22(15-20)26(21)2;5-3(6)1-2-4(7)8/h3-7,10-13,20-22,24H,8-9,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,21-,22+;
InChIKeyLGRGNEAPLXPQDM-RDWSPKAKSA-N
XLogP4.59
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66787494
(1R,5S)-N-[4-(1-benzofuran-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66787789
8-methyl-N-phenyl-8-azabicyclo[3.2.1]octan-3-amine
CID 18363250
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
CID 10046469
1-methyl-5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]indole;2,2,2-trifluoroacetic acid
CID 66787658
2-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]phenoxy]acetamide
CID 43711137
N-ethyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzamide
CID 43728562
N-[2-methyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]phenyl]acetamide
CID 43672871
N-methyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzenesulfonamide
CID 43742532
(1-methylindol-5-yl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171942093
5-(4-fluorophenyl)-1-methylindole
CID 172686115
N-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131668

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 66788127) is (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine is CN1[C@@H]2CC[C@H]1CC(Nc1ccc(-c3ccc4c(ccn4C)c3)cc1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is LGRGNEAPLXPQDM-RDWSPKAKSA-N. The full InChI is InChI=1S/C23H27N3.C4H4O4/c1-25-12-11-18-13-17(5-10-23(18)25)16-3-6-19(7-4-16)24-20-14-21-8-9-22(15-20)26(21)2;5-3(6)1-2-4(7)8/h3-7,10-13,20-22,24H,8-9,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,21-,22+;.
What are the key properties of (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine?
(E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 461.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1R,5S)-8-methyl-N-[4-(1-methylindol-5-yl)phenyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 66788127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).