2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C21H23N5O2 — CID 95723212

IUPAC2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1[C@@H]1CCCNC1)CN(c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C21H23N5O2/c22-9-15-20(13-2-1-6-24-10-13)16-11-26(7-5-17(16)25-21(15)23)14-3-4-18-19(8-14)28-12-27-18/h3-4,8,13,24H,1-2,5-7,10-12H2,(H2,23,25)/t13-/m1/s1
InChIKeyQIWLFIQQZIFLTF-CYBMUJFWSA-N
MW377.45 g/mol
LogP2.29
Rot. Bonds2

About 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 95723212) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID95723212
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1[C@@H]1CCCNC1)CN(c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C21H23N5O2/c22-9-15-20(13-2-1-6-24-10-13)16-11-26(7-5-17(16)25-21(15)23)14-3-4-18-19(8-14)28-12-27-18/h3-4,8,13,24H,1-2,5-7,10-12H2,(H2,23,25)/t13-/m1/s1
InChIKeyQIWLFIQQZIFLTF-CYBMUJFWSA-N
XLogP2.29
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(2-phenylethyl)-4-piperidin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56912527
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
2-amino-5-fluoro-6-(2-hydroxyphenyl)-4-piperidin-3-ylpyridine-3-carbonitrile
CID 135550601
2-amino-6-(2-hydroxyphenyl)-4-piperidin-3-ylpyridine-3-carbonitrile;hydrochloride
CID 135550626
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 143039304
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 135487496
2-amino-4-(2-phenylpyrazol-3-yl)-6-piperidin-3-ylpyridine-3-carbonitrile;hydrochloride
CID 171713187
2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride
CID 171708251
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 171709057
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 95723212) is 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1[C@@H]1CCCNC1)CN(c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is QIWLFIQQZIFLTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-9-15-20(13-2-1-6-24-10-13)16-11-26(7-5-17(16)25-21(15)23)14-3-4-18-19(8-14)28-12-27-18/h3-4,8,13,24H,1-2,5-7,10-12H2,(H2,23,25)/t13-/m1/s1.
What are the key properties of 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,3-benzodioxol-5-yl)-4-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 95723212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).