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

C26H34N4O — CID 10025040

IUPACN-[(2R,4aS,6R,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-UEQSERJNSA-N
MW418.59 g/mol
LogP3.97
Rot. Bonds4

About N-[(2R,4aS,6R,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,6R,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide (PubChem CID 10025040) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[(2R,4aS,6R,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,6R,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide
PubChem CID10025040
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC NameN-[(2R,4aS,6R,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-UEQSERJNSA-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,6R,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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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,6R,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,6R,8aR)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzamide (CID 10025040) is N-[(2R,4aS,6R,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,6R,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,6R,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,6R,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-UEQSERJNSA-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,6R,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,6R,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,6R,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 10025040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).