(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine

C24H31FN4 — CID 171539664

IUPAC(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
SMILESFc1cccc(N2CCC[C@H]3[C@@H]2CCCN3c2cc(N3CCCCC3)ccn2)c1
InChIInChI=1S/C24H31FN4/c25-19-7-4-8-21(17-19)28-15-5-10-23-22(28)9-6-16-29(23)24-18-20(11-12-26-24)27-13-2-1-3-14-27/h4,7-8,11-12,17-18,22-23H,1-3,5-6,9-10,13-16H2/t22-,23-/m0/s1
InChIKeyCOPZMVJQQHAGLB-GOTSBHOMSA-N
MW394.54 g/mol
LogP4.85
Rot. Bonds3

About (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine

(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine (PubChem CID 171539664) has the molecular formula C24H31FN4 and a molecular weight of 394.54 g/mol. Its IUPAC name is (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine.

Molecular Properties

Compound Name(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
PubChem CID171539664
Molecular FormulaC24H31FN4
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
SMILESFc1cccc(N2CCC[C@H]3[C@@H]2CCCN3c2cc(N3CCCCC3)ccn2)c1
InChIInChI=1S/C24H31FN4/c25-19-7-4-8-21(17-19)28-15-5-10-23-22(28)9-6-16-29(23)24-18-20(11-12-26-24)27-13-2-1-3-14-27/h4,7-8,11-12,17-18,22-23H,1-3,5-6,9-10,13-16H2/t22-,23-/m0/s1
InChIKeyCOPZMVJQQHAGLB-GOTSBHOMSA-N
XLogP4.85
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine with MolForge

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Related Compounds

4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
CID 171539670
(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol
CID 176995802
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171539449
2-[3-[(3aS,7aS)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]phenyl]acetamide
CID 171539385
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
CID 176933365
(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
CID 176933102
3-[3-[(3aS,7aS)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]phenyl]propanamide
CID 176995918
4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171540454
3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline
CID 171539586
1-(3-fluorophenyl)-3-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidine-2-carboxylic acid
CID 171540438
4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540303

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine?
The IUPAC name of (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine (CID 171539664) is (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine.
What is the SMILES notation for (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine?
The canonical SMILES for (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine is Fc1cccc(N2CCC[C@H]3[C@@H]2CCCN3c2cc(N3CCCCC3)ccn2)c1.
What is the InChIKey of (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine?
The InChIKey is COPZMVJQQHAGLB-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31FN4/c25-19-7-4-8-21(17-19)28-15-5-10-23-22(28)9-6-16-29(23)24-18-20(11-12-26-24)27-13-2-1-3-14-27/h4,7-8,11-12,17-18,22-23H,1-3,5-6,9-10,13-16H2/t22-,23-/m0/s1.
What are the key properties of (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine?
(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine has a molecular weight of 394.54 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine is sourced from PubChem (CID 171539664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).