(4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile

C20H23N5O — CID 58700376

IUPAC(4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
SMILESCCOc1ncccc1Nc1cc(C#N)c2c(c1)[C@@H]1CNCC[C@@H]1N2C
InChIInChI=1S/C20H23N5O/c1-3-26-20-17(5-4-7-23-20)24-14-9-13(11-21)19-15(10-14)16-12-22-8-6-18(16)25(19)2/h4-5,7,9-10,16,18,22,24H,3,6,8,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyMZVJQEMYLYMJBN-WMZOPIPTSA-N
MW349.44 g/mol
LogP2.99
Rot. Bonds4

About (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile

(4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile (PubChem CID 58700376) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile.

Molecular Properties

Compound Name(4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
PubChem CID58700376
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
SMILESCCOc1ncccc1Nc1cc(C#N)c2c(c1)[C@@H]1CNCC[C@@H]1N2C
InChIInChI=1S/C20H23N5O/c1-3-26-20-17(5-4-7-23-20)24-14-9-13(11-21)19-15(10-14)16-12-22-8-6-18(16)25(19)2/h4-5,7,9-10,16,18,22,24H,3,6,8,12H2,1-2H3/t16-,18-/m0/s1
InChIKeyMZVJQEMYLYMJBN-WMZOPIPTSA-N
XLogP2.99
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
The IUPAC name of (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile (CID 58700376) is (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile.
What is the SMILES notation for (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
The canonical SMILES for (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile is CCOc1ncccc1Nc1cc(C#N)c2c(c1)[C@@H]1CNCC[C@@H]1N2C.
What is the InChIKey of (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
The InChIKey is MZVJQEMYLYMJBN-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-26-20-17(5-4-7-23-20)24-14-9-13(11-21)19-15(10-14)16-12-22-8-6-18(16)25(19)2/h4-5,7,9-10,16,18,22,24H,3,6,8,12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile?
(4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-[(2-ethoxy-3-pyridinyl)amino]-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile is sourced from PubChem (CID 58700376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).