N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide

C26H34N4O — CID 10047648

IUPACN-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide
SMILESO=C(N[C@@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIInChI=1S/C26H34N4O/c31-26(20-6-2-1-3-7-20)28-23-11-9-22-19-24(12-10-21(22)18-23)29-14-16-30(17-15-29)25-8-4-5-13-27-25/h1-8,13,21-24H,9-12,14-19H2,(H,28,31)/t21-,22+,23-,24+/m1/s1
InChIKeyOVQXIVRARLGKOO-QPXUXIHVSA-N
MW418.59 g/mol
LogP3.97
Rot. Bonds4

About N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide

N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide (PubChem CID 10047648) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide
PubChem CID10047648
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC NameN-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide
SMILESO=C(N[C@@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIInChI=1S/C26H34N4O/c31-26(20-6-2-1-3-7-20)28-23-11-9-22-19-24(12-10-21(22)18-23)29-14-16-30(17-15-29)25-8-4-5-13-27-25/h1-8,13,21-24H,9-12,14-19H2,(H,28,31)/t21-,22+,23-,24+/m1/s1
InChIKeyOVQXIVRARLGKOO-QPXUXIHVSA-N
XLogP3.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide with MolForge

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Related Compounds

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BPKDi
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N-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]pyridine-4-Carboxamide
CID 11582999
5H-Benzo(c)(1,8)naphthyridin-6-one
CID 12342815
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10764021
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
2-Piperazin-1-yl-6-[2-(propan-2-ylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46901542

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide?
The IUPAC name of N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide (CID 10047648) is N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide.
What is the SMILES notation for N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide?
The canonical SMILES for N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide is O=C(N[C@@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1.
What is the InChIKey of N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide?
The InChIKey is OVQXIVRARLGKOO-QPXUXIHVSA-N. The full InChI is InChI=1S/C26H34N4O/c31-26(20-6-2-1-3-7-20)28-23-11-9-22-19-24(12-10-21(22)18-23)29-14-16-30(17-15-29)25-8-4-5-13-27-25/h1-8,13,21-24H,9-12,14-19H2,(H,28,31)/t21-,22+,23-,24+/m1/s1.
What are the key properties of N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide?
N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide has a molecular weight of 418.59 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,6S,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide is sourced from PubChem (CID 10047648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).