3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H27N5O2 — CID 31658168

IUPAC3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H27N5O2/c1-16-12-22(28-20-5-3-2-4-19(20)26-23(28)18(16)13-24)25-14-21(17-6-9-30-15-17)27-7-10-29-11-8-27/h2-5,12,17,21,25H,6-11,14-15H2,1H3/t17-,21+/m0/s1
InChIKeyWHURJHAJHBBEJP-LAUBAEHRSA-N
MW405.50 g/mol
LogP2.82
Rot. Bonds5

About 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 31658168) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID31658168
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H27N5O2/c1-16-12-22(28-20-5-3-2-4-19(20)26-23(28)18(16)13-24)25-14-21(17-6-9-30-15-17)27-7-10-29-11-8-27/h2-5,12,17,21,25H,6-11,14-15H2,1H3/t17-,21+/m0/s1
InChIKeyWHURJHAJHBBEJP-LAUBAEHRSA-N
XLogP2.82
TPSA74.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 31658168) is 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WHURJHAJHBBEJP-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-12-22(28-20-5-3-2-4-19(20)26-23(28)18(16)13-24)25-14-21(17-6-9-30-15-17)27-7-10-29-11-8-27/h2-5,12,17,21,25H,6-11,14-15H2,1H3/t17-,21+/m0/s1.
What are the key properties of 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 31658168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).